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

C29H39N5O5 — CID 10578300

IUPAC2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)OC2CCCCC2)nc1C(=O)O
InChIInChI=1S/C29H39N5O5/c1-17(2)14-23(32-29(38)39-20-10-6-5-7-11-20)27(35)31-22(26-30-18(3)25(33-26)28(36)37)15-19-16-34(4)24-13-9-8-12-21(19)24/h8-9,12-13,16-17,20,22-23H,5-7,10-11,14-15H2,1-4H3,(H,30,33)(H,31,35)(H,32,38)(H,36,37)/t22-,23+/m1/s1
InChIKeyQUJDRPRAFGCPRB-PKTZIBPZSA-N
MW537.66 g/mol
LogP4.78
Rot. Bonds10

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

2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid (PubChem CID 10578300) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
PubChem CID10578300
Molecular FormulaC29H39N5O5
Molecular Weight537.66 g/mol
Exact Mass537.30
IUPAC Name2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)OC2CCCCC2)nc1C(=O)O
InChIInChI=1S/C29H39N5O5/c1-17(2)14-23(32-29(38)39-20-10-6-5-7-11-20)27(35)31-22(26-30-18(3)25(33-26)28(36)37)15-19-16-34(4)24-13-9-8-12-21(19)24/h8-9,12-13,16-17,20,22-23H,5-7,10-11,14-15H2,1-4H3,(H,30,33)(H,31,35)(H,32,38)(H,36,37)/t22-,23+/m1/s1
InChIKeyQUJDRPRAFGCPRB-PKTZIBPZSA-N
XLogP4.78
TPSA138.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid (CID 10578300) is 2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid is Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)OC2CCCCC2)nc1C(=O)O.
What is the InChIKey of 2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The InChIKey is QUJDRPRAFGCPRB-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-17(2)14-23(32-29(38)39-20-10-6-5-7-11-20)27(35)31-22(26-30-18(3)25(33-26)28(36)37)15-19-16-34(4)24-13-9-8-12-21(19)24/h8-9,12-13,16-17,20,22-23H,5-7,10-11,14-15H2,1-4H3,(H,30,33)(H,31,35)(H,32,38)(H,36,37)/t22-,23+/m1/s1.
What are the key properties of 2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid?
2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid has a molecular weight of 537.66 g/mol, XLogP of 4.78, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 10578300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).