2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid

C28H38N6O4 — CID 10577941

IUPAC2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)nc1C(=O)O
InChIInChI=1S/C28H38N6O4/c1-16(2)13-23(33-28(38)31-19-9-5-4-6-10-19)26(35)32-22(25-30-17(3)24(34-25)27(36)37)14-18-15-29-21-12-8-7-11-20(18)21/h7-8,11-12,15-16,19,22-23,29H,4-6,9-10,13-14H2,1-3H3,(H,30,34)(H,32,35)(H,36,37)(H2,31,33,38)/t22-,23+/m1/s1
InChIKeyKPIPNKHDLGRKHD-PKTZIBPZSA-N
MW522.65 g/mol
LogP4.34
Rot. Bonds10

About 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid

2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid (PubChem CID 10577941) has the molecular formula C28H38N6O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
PubChem CID10577941
Molecular FormulaC28H38N6O4
Molecular Weight522.65 g/mol
Exact Mass522.30
IUPAC Name2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)nc1C(=O)O
InChIInChI=1S/C28H38N6O4/c1-16(2)13-23(33-28(38)31-19-9-5-4-6-10-19)26(35)32-22(25-30-17(3)24(34-25)27(36)37)14-18-15-29-21-12-8-7-11-20(18)21/h7-8,11-12,15-16,19,22-23,29H,4-6,9-10,13-14H2,1-3H3,(H,30,34)(H,32,35)(H,36,37)(H2,31,33,38)/t22-,23+/m1/s1
InChIKeyKPIPNKHDLGRKHD-PKTZIBPZSA-N
XLogP4.34
TPSA152.00 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 54.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid (CID 10577941) is 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid is Cc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)nc1C(=O)O.
What is the InChIKey of 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The InChIKey is KPIPNKHDLGRKHD-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H38N6O4/c1-16(2)13-23(33-28(38)31-19-9-5-4-6-10-19)26(35)32-22(25-30-17(3)24(34-25)27(36)37)14-18-15-29-21-12-8-7-11-20(18)21/h7-8,11-12,15-16,19,22-23,29H,4-6,9-10,13-14H2,1-3H3,(H,30,34)(H,32,35)(H,36,37)(H2,31,33,38)/t22-,23+/m1/s1.
What are the key properties of 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid has a molecular weight of 522.65 g/mol, XLogP of 4.34, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[(2S)-2-(cyclohexylcarbamoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 10577941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).