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(2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-{[(~2~H_4_)pyridin-3-yl](~2~H_2_)methyl}piperazine-2-carboxamide (non-preferred na<NL>me)

CAS Number: 185897-02-3
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[2H]C([2H])(c1c([2H])nc([2H])c([2H])c1[2H])N1C[C@@H](C(NC(C)(C)C)=O)N(C[C@H](C[C@@H](Cc2ccccc2)C(N[C@H]([C@@H](C2)O)c3c2cccc3)=O)O)CC1
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C36H41N5O4D6
Molecular Weight
619.837
Drug-likeness
6.0099
CAS
185897-02-3
InChI key
CBVCZFGXHXORBI-JYVVPHGCSA-N
SMILES
[2H]C([2H])(c1c([2H])nc([2H])c([2H])c1[2H])N1C[C@@H](C(NC(C)(C)C)=O)N(C[C@H](C[C@@H](Cc2ccccc2)C(N[C@H]([C@@H](C2)O)c3c2cccc3)=O)O)CC1
ChemrytIQ
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 185897-02-3
Molecule Name (2S)-1-[(2S,4R)-4-Benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-{[(~2~H_4_)pyridin-3-yl](~2~H_2_)methyl}piperazine-2-carboxamide (non-preferred na<NL>me)
Molecular Formula C36H41N5O4D6
SMILES [2H]C([2H])(c1c([2H])nc([2H])c([2H])c1[2H])N1C[C@@H](C(NC(C)(C)C)=O)N(C[C@H](C[C@@H](Cc2ccccc2)C(N[C@H]([C@@H](C2)O)c3c2cccc3)=O)O)CC1
InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
InChI Key CBVCZFGXHXORBI-JYVVPHGCSA-N
CanonicalSyTyLFy 4e5de48251ab8373
TotalMolweight 619.837
Molecular Weight 619.837
MonoisotopicMass 619.399855
CLogP 2.8457
CLogS -3.323
H Acceptors 9
H Donors 4
TotalSurfaceArea 476.03
Relative PSA 0.19593
PolarSurfaceArea 118.03
Drug-likeness 6.0099
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Nasty Functions unwanted atom
Shape Index 0.41176
Molecula Flexibility 0.47977
Molecular Complexity 0.9583
Fragments 1
Non HAtoms 51
NonCHAtoms 15
Electronegative Atoms 9
StereoCenters 5
Rotatable Bond 12
Rings Closures 5
Small Rings 5
Aromatic Rings 3
Aromatic Atoms 18
Sp3Atoms 21
Symmetricatoms 5
Amides 2
Amines 2
AlkylAmines 2
Aromatic Nitrogens 1
BasicNitrogens 2
StereoCon this enantiomer

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