(2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C30H40N2O5S — CID 54356761

IUPAC(2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(CSC2(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)O)CCCCC2)cc1
InChIInChI=1S/C30H40N2O5S/c1-21(2)18-26(28(34)35)31-27(33)25(19-22-10-6-4-7-11-22)32-29(36)30(16-8-5-9-17-30)38-20-23-12-14-24(37-3)15-13-23/h4,6-7,10-15,21,25-26H,5,8-9,16-20H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)/t25-,26-/m0/s1
InChIKeyUJQFYLPXCDGJFC-UIOOFZCWSA-N
MW540.73 g/mol
LogP4.97
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 54356761) has the molecular formula C30H40N2O5S and a molecular weight of 540.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID54356761
Molecular FormulaC30H40N2O5S
Molecular Weight540.73 g/mol
Exact Mass540.27
IUPAC Name(2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(CSC2(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)O)CCCCC2)cc1
InChIInChI=1S/C30H40N2O5S/c1-21(2)18-26(28(34)35)31-27(33)25(19-22-10-6-4-7-11-22)32-29(36)30(16-8-5-9-17-30)38-20-23-12-14-24(37-3)15-13-23/h4,6-7,10-15,21,25-26H,5,8-9,16-20H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)/t25-,26-/m0/s1
InChIKeyUJQFYLPXCDGJFC-UIOOFZCWSA-N
XLogP4.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
CID 54228911
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
methyl 1-[(4-methoxyphenyl)methylsulfanyl]cyclopentane-1-carboxylate
CID 15814381
(2S)-2-[[2-(2-bromophenyl)sulfanyl-3-(4-methoxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 21303084
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145459014
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18296809
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18296869
3-(4-hydroxyphenyl)-2-[[2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 13293155

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 54356761) is (2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is COc1ccc(CSC2(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)O)CCCCC2)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is UJQFYLPXCDGJFC-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H40N2O5S/c1-21(2)18-26(28(34)35)31-27(33)25(19-22-10-6-4-7-11-22)32-29(36)30(16-8-5-9-17-30)38-20-23-12-14-24(37-3)15-13-23/h4,6-7,10-15,21,25-26H,5,8-9,16-20H2,1-3H3,(H,31,33)(H,32,36)(H,34,35)/t25-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 540.73 g/mol, XLogP of 4.97, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[1-[(4-methoxyphenyl)methylsulfanyl]cyclohexanecarbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 54356761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).