(2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide

C29H40N4O5 — CID 501725

IUPAC(2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)NCC1CCCCC1
InChIInChI=1S/C29H40N4O5/c30-23(16-20-10-4-1-5-11-20)27(36)33-25(19-34)28(37)32-24(17-21-12-6-2-7-13-21)26(35)29(38)31-18-22-14-8-3-9-15-22/h1-2,4-7,10-13,22-26,34-35H,3,8-9,14-19,30H2,(H,31,38)(H,32,37)(H,33,36)/t23-,24-,25-,26-/m0/s1
InChIKeyHVOQKEHERSCJDC-CQJMVLFOSA-N
MW524.66 g/mol
LogP0.82
Rot. Bonds13

About (2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide

(2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide (PubChem CID 501725) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide.

Molecular Properties

Compound Name(2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide
PubChem CID501725
Molecular FormulaC29H40N4O5
Molecular Weight524.66 g/mol
Exact Mass524.30
IUPAC Name(2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)NCC1CCCCC1
InChIInChI=1S/C29H40N4O5/c30-23(16-20-10-4-1-5-11-20)27(36)33-25(19-34)28(37)32-24(17-21-12-6-2-7-13-21)26(35)29(38)31-18-22-14-8-3-9-15-22/h1-2,4-7,10-13,22-26,34-35H,3,8-9,14-19,30H2,(H,31,38)(H,32,37)(H,33,36)/t23-,24-,25-,26-/m0/s1
InChIKeyHVOQKEHERSCJDC-CQJMVLFOSA-N
XLogP0.82
TPSA153.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 50.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide with MolForge

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Related Compounds

(2S)-2-amino-N-(cyclohexylmethyl)-3-phenylpropanamide;hydrochloride
CID 119262630
(3S)-3-amino-N-(cyclopentylmethyl)-2-hydroxy-4-phenylbutanamide
CID 56998596
(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80750444
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate
CID 11425598
methyl 3-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-2-hydroxy-4-phenylbutanoate
CID 146222506
(2S)-2-amino-N-(2-cyclohexylethyl)-3-phenylpropanamide
CID 61178134
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 145457308
2-amino-N-[(1R)-1-cycloheptylethyl]-3-phenylpropanamide
CID 81389396
(2R)-2-amino-N-[(1S)-1-cyclohexylethyl]-3-phenylpropanamide
CID 81386066
(2S)-2-amino-N-(2-cyclopentylethyl)-3-phenylpropanamide;hydrochloride
CID 119289813
benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 11793083
(2R)-2-amino-N-[1-[[(2S,3S,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 67723315

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide?
The IUPAC name of (2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide (CID 501725) is (2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide.
What is the SMILES notation for (2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide?
The canonical SMILES for (2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide is N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)NCC1CCCCC1.
What is the InChIKey of (2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide?
The InChIKey is HVOQKEHERSCJDC-CQJMVLFOSA-N. The full InChI is InChI=1S/C29H40N4O5/c30-23(16-20-10-4-1-5-11-20)27(36)33-25(19-34)28(37)32-24(17-21-12-6-2-7-13-21)26(35)29(38)31-18-22-14-8-3-9-15-22/h1-2,4-7,10-13,22-26,34-35H,3,8-9,14-19,30H2,(H,31,38)(H,32,37)(H,33,36)/t23-,24-,25-,26-/m0/s1.
What are the key properties of (2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide?
(2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide has a molecular weight of 524.66 g/mol, XLogP of 0.82, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-(cyclohexylmethyl)-2-hydroxy-4-phenylbutanamide is sourced from PubChem (CID 501725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).