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

C31H41N5O7 — CID 10627333

IUPAC2-[(1R)-1-[[(2S)-2-[(1-methoxycarbonylcyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCOC(=O)C1(NC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2cn(C)c3ccccc23)c2nc(C(=O)O)c(C)o2)CCCCC1
InChIInChI=1S/C31H41N5O7/c1-18(2)15-22(33-30(41)35-31(29(40)42-5)13-9-6-10-14-31)26(37)32-23(27-34-25(28(38)39)19(3)43-27)16-20-17-36(4)24-12-8-7-11-21(20)24/h7-8,11-12,17-18,22-23H,6,9-10,13-16H2,1-5H3,(H,32,37)(H,38,39)(H2,33,35,41)/t22-,23+/m0/s1
InChIKeyCAWORLTZNUHRES-XZOQPEGZSA-N
MW595.70 g/mol
LogP4.16
Rot. Bonds11

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

2-[(1R)-1-[[(2S)-2-[(1-methoxycarbonylcyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (PubChem CID 10627333) has the molecular formula C31H41N5O7 and a molecular weight of 595.70 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-[(1-methoxycarbonylcyclohexyl)carbamoylamino]-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-[(1-methoxycarbonylcyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
PubChem CID10627333
Molecular FormulaC31H41N5O7
Molecular Weight595.70 g/mol
Exact Mass595.30
IUPAC Name2-[(1R)-1-[[(2S)-2-[(1-methoxycarbonylcyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
SMILESCOC(=O)C1(NC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2cn(C)c3ccccc23)c2nc(C(=O)O)c(C)o2)CCCCC1
InChIInChI=1S/C31H41N5O7/c1-18(2)15-22(33-30(41)35-31(29(40)42-5)13-9-6-10-14-31)26(37)32-23(27-34-25(28(38)39)19(3)43-27)16-20-17-36(4)24-12-8-7-11-21(20)24/h7-8,11-12,17-18,22-23H,6,9-10,13-16H2,1-5H3,(H,32,37)(H,38,39)(H2,33,35,41)/t22-,23+/m0/s1
InChIKeyCAWORLTZNUHRES-XZOQPEGZSA-N
XLogP4.16
TPSA164.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(1R)-1-[[(2S)-2-[(1-methoxycarbonylcyclohexyl)carbamoylamino]-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-[(1-methoxycarbonylcyclohexyl)carbamoylamino]-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-[(1-methoxycarbonylcyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (CID 10627333) is 2-[(1R)-1-[[(2S)-2-[(1-methoxycarbonylcyclohexyl)carbamoylamino]-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-[(1-methoxycarbonylcyclohexyl)carbamoylamino]-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-[(1-methoxycarbonylcyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid is COC(=O)C1(NC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2cn(C)c3ccccc23)c2nc(C(=O)O)c(C)o2)CCCCC1.
What is the InChIKey of 2-[(1R)-1-[[(2S)-2-[(1-methoxycarbonylcyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is CAWORLTZNUHRES-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H41N5O7/c1-18(2)15-22(33-30(41)35-31(29(40)42-5)13-9-6-10-14-31)26(37)32-23(27-34-25(28(38)39)19(3)43-27)16-20-17-36(4)24-12-8-7-11-21(20)24/h7-8,11-12,17-18,22-23H,6,9-10,13-16H2,1-5H3,(H,32,37)(H,38,39)(H2,33,35,41)/t22-,23+/m0/s1.
What are the key properties of 2-[(1R)-1-[[(2S)-2-[(1-methoxycarbonylcyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
2-[(1R)-1-[[(2S)-2-[(1-methoxycarbonylcyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 595.70 g/mol, XLogP of 4.16, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[(2S)-2-[(1-methoxycarbonylcyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 10627333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).