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

C29H38N4O6 — CID 10554410

IUPAC2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)OC2CCCCC2)nc1C(=O)O
InChIInChI=1S/C29H38N4O6/c1-17(2)14-22(31-29(37)39-20-10-6-5-7-11-20)26(34)30-23(27-32-25(28(35)36)18(3)38-27)15-19-16-33(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,30,34)(H,31,37)(H,35,36)/t22-,23+/m0/s1
InChIKeyNVCMJDTXNXADGH-XZOQPEGZSA-N
MW538.65 g/mol
LogP5.05
Rot. Bonds10

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

2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (PubChem CID 10554410) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
PubChem CID10554410
Molecular FormulaC29H38N4O6
Molecular Weight538.65 g/mol
Exact Mass538.28
IUPAC Name2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)OC2CCCCC2)nc1C(=O)O
InChIInChI=1S/C29H38N4O6/c1-17(2)14-22(31-29(37)39-20-10-6-5-7-11-20)26(34)30-23(27-32-25(28(35)36)18(3)38-27)15-19-16-33(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,30,34)(H,31,37)(H,35,36)/t22-,23+/m0/s1
InChIKeyNVCMJDTXNXADGH-XZOQPEGZSA-N
XLogP5.05
TPSA135.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid with MolForge

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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-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (CID 10554410) is 2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-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-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid is Cc1oc([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-1,3-oxazole-4-carboxylic acid?
The InChIKey is NVCMJDTXNXADGH-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-17(2)14-22(31-29(37)39-20-10-6-5-7-11-20)26(34)30-23(27-32-25(28(35)36)18(3)38-27)15-19-16-33(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,30,34)(H,31,37)(H,35,36)/t22-,23+/m0/s1.
What are the key properties of 2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
2-[(1R)-1-[[(2S)-2-(cyclohexyloxycarbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 538.65 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 10554410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).