2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide

C37H55N3O4S — CID 67852178

IUPAC2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide
SMILESCC(C)C[C@H](NC(=O)C(CC(=O)C(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIInChI=1S/C37H55N3O4S/c1-26(2)22-31(40-35(43)29(25-33(42)37(3,4)5)23-27-14-8-6-9-15-27)36(44)39-30(24-28-16-10-7-11-17-28)32(41)19-21-45-34-18-12-13-20-38-34/h6,8-9,12-15,18,20,26,28-32,41H,7,10-11,16-17,19,21-25H2,1-5H3,(H,39,44)(H,40,43)/t29?,30-,31-,32-/m0/s1
InChIKeyYRGAUCMMTPEQDP-PTMYVKAOSA-N
MW637.93 g/mol
LogP6.78
Rot. Bonds17

About 2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide

2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide (PubChem CID 67852178) has the molecular formula C37H55N3O4S and a molecular weight of 637.93 g/mol. Its IUPAC name is 2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide.

Molecular Properties

Compound Name2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide
PubChem CID67852178
Molecular FormulaC37H55N3O4S
Molecular Weight637.93 g/mol
Exact Mass637.39
IUPAC Name2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide
SMILESCC(C)C[C@H](NC(=O)C(CC(=O)C(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
InChIInChI=1S/C37H55N3O4S/c1-26(2)22-31(40-35(43)29(25-33(42)37(3,4)5)23-27-14-8-6-9-15-27)36(44)39-30(24-28-16-10-7-11-17-28)32(41)19-21-45-34-18-12-13-20-38-34/h6,8-9,12-15,18,20,26,28-32,41H,7,10-11,16-17,19,21-25H2,1-5H3,(H,39,44)(H,40,43)/t29?,30-,31-,32-/m0/s1
InChIKeyYRGAUCMMTPEQDP-PTMYVKAOSA-N
XLogP6.78
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.93
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidin-4-yl]carbamate
CID 15170749
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10417128
tert-butyl N-[(2S,3S)-3-[[(2R)-2-[[(2S)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-cyclohexyl-2-hydroxybutyl]-N-propan-2-ylcarbamate
CID 86747490
tert-butyl 5-[(2S)-2-[[(2R)-2-benzyl-5,5-dimethyl-4-oxohexanoyl]amino]-3-[[(2S,3S,5R)-7-(butylamino)-1-cyclohexyl-3-hydroxy-7-oxo-5-propan-2-ylheptan-2-yl]amino]-3-oxopropyl]imidazole-1-carboxylate
CID 22845447
(2S)-N-[(1R,2S)-3-cyclohexyl-1-hydroxy-1-pyridin-2-ylpropan-2-yl]-2-[[(2S)-2-[di(propan-2-yloxy)phosphorylamino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 70043607
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14212887
tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-2-benzyl-6-cyclohexyl-4-hydroxyhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70047603
N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
CID 173002943
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(4-methylpentanoylamino)pentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 90663459
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-[2-(dimethylamino)ethyl]-N'-methylbutanediamide
CID 10462138
4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-4-methylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide
CID 15021711
2-benzyl-N-[(2R)-1-[[(2R,3S,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-[2-(dimethylamino)ethylsulfonyl]propanamide
CID 90848894

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide?
The IUPAC name of 2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide (CID 67852178) is 2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide.
What is the SMILES notation for 2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide?
The canonical SMILES for 2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide is CC(C)C[C@H](NC(=O)C(CC(=O)C(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1.
What is the InChIKey of 2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide?
The InChIKey is YRGAUCMMTPEQDP-PTMYVKAOSA-N. The full InChI is InChI=1S/C37H55N3O4S/c1-26(2)22-31(40-35(43)29(25-33(42)37(3,4)5)23-27-14-8-6-9-15-27)36(44)39-30(24-28-16-10-7-11-17-28)32(41)19-21-45-34-18-12-13-20-38-34/h6,8-9,12-15,18,20,26,28-32,41H,7,10-11,16-17,19,21-25H2,1-5H3,(H,39,44)(H,40,43)/t29?,30-,31-,32-/m0/s1.
What are the key properties of 2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide?
2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide has a molecular weight of 637.93 g/mol, XLogP of 6.78, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-pyridin-2-ylsulfanylpentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5,5-dimethyl-4-oxohexanamide is sourced from PubChem (CID 67852178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).