(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide

C29H55N3O4 — CID 10458991

IUPAC(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide
SMILESCCC(C)[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C29H55N3O4/c1-5-20(4)26(32-28(35)23(30)17-21-12-8-6-9-13-21)29(36)31-24(18-22-14-10-7-11-15-22)27(34)25(33)16-19(2)3/h19-27,33-34H,5-18,30H2,1-4H3,(H,31,36)(H,32,35)/t20?,23-,24-,25-,26-,27+/m0/s1
InChIKeyWBUGYTQEKSHCMO-ASEBBIAQSA-N
MW509.78 g/mol
LogP4.04
Rot. Bonds14

About (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide

(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide (PubChem CID 10458991) has the molecular formula C29H55N3O4 and a molecular weight of 509.78 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide
PubChem CID10458991
Molecular FormulaC29H55N3O4
Molecular Weight509.78 g/mol
Exact Mass509.42
IUPAC Name(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide
SMILESCCC(C)[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C29H55N3O4/c1-5-20(4)26(32-28(35)23(30)17-21-12-8-6-9-13-21)29(36)31-24(18-22-14-10-7-11-15-22)27(34)25(33)16-19(2)3/h19-27,33-34H,5-18,30H2,1-4H3,(H,31,36)(H,32,35)/t20?,23-,24-,25-,26-,27+/m0/s1
InChIKeyWBUGYTQEKSHCMO-ASEBBIAQSA-N
XLogP4.04
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.78
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
CID 10415244
tert-butyl N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10456779
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)butanediamide
CID 67840502
(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-2-(cyclopropylmethyl)-N'-(2-hydroxyethyl)butanediamide
CID 70044474
[3-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
CID 91577994
(2R,3S,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
CID 102069608
(2S)-2-amino-N-[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]-3-methylsulfanylpropanamide
CID 139609418
(2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide
CID 15172799
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-methyl-3-[methyl(4-phenylbutyl)amino]propanamide
CID 70108246
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;hydrochloride
CID 18643834
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride
CID 18643833
(2R,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-6-phenylhexanamide
CID 18655448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide (CID 10458991) is (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide is CCC(C)[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide?
The InChIKey is WBUGYTQEKSHCMO-ASEBBIAQSA-N. The full InChI is InChI=1S/C29H55N3O4/c1-5-20(4)26(32-28(35)23(30)17-21-12-8-6-9-13-21)29(36)31-24(18-22-14-10-7-11-15-22)27(34)25(33)16-19(2)3/h19-27,33-34H,5-18,30H2,1-4H3,(H,31,36)(H,32,35)/t20?,23-,24-,25-,26-,27+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide?
(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide has a molecular weight of 509.78 g/mol, XLogP of 4.04, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 10458991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).