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

C29H39N5O6 — CID 10650368

IUPAC2-[(1R)-1-[[(2S)-2-[(4-hydroxycyclohexyl)carbamoylamino]-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)NC2CCC(O)CC2)nc1C(=O)O
InChIInChI=1S/C29H39N5O6/c1-16(2)13-22(32-29(39)30-19-9-11-20(35)12-10-19)26(36)31-23(27-33-25(28(37)38)17(3)40-27)14-18-15-34(4)24-8-6-5-7-21(18)24/h5-8,15-16,19-20,22-23,35H,9-14H2,1-4H3,(H,31,36)(H,37,38)(H2,30,32,39)/t19?,20?,22-,23+/m0/s1
InChIKeyZEOPZXRWSAYYJV-ZYFYDLNSSA-N
MW553.66 g/mol
LogP3.59
Rot. Bonds10

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

2-[(1R)-1-[[(2S)-2-[(4-hydroxycyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (PubChem CID 10650368) has the molecular formula C29H39N5O6 and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-[(4-hydroxycyclohexyl)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-[(4-hydroxycyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
PubChem CID10650368
Molecular FormulaC29H39N5O6
Molecular Weight553.66 g/mol
Exact Mass553.29
IUPAC Name2-[(1R)-1-[[(2S)-2-[(4-hydroxycyclohexyl)carbamoylamino]-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)NC2CCC(O)CC2)nc1C(=O)O
InChIInChI=1S/C29H39N5O6/c1-16(2)13-22(32-29(39)30-19-9-11-20(35)12-10-19)26(36)31-23(27-33-25(28(37)38)17(3)40-27)14-18-15-34(4)24-8-6-5-7-21(18)24/h5-8,15-16,19-20,22-23,35H,9-14H2,1-4H3,(H,31,36)(H,37,38)(H2,30,32,39)/t19?,20?,22-,23+/m0/s1
InChIKeyZEOPZXRWSAYYJV-ZYFYDLNSSA-N
XLogP3.59
TPSA158.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[(1R)-1-[[(2S)-2-[(4-hydroxycyclohexyl)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-[(4-hydroxycyclohexyl)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-[(4-hydroxycyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (CID 10650368) is 2-[(1R)-1-[[(2S)-2-[(4-hydroxycyclohexyl)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-[(4-hydroxycyclohexyl)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-[(4-hydroxycyclohexyl)carbamoylamino]-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)NC2CCC(O)CC2)nc1C(=O)O.
What is the InChIKey of 2-[(1R)-1-[[(2S)-2-[(4-hydroxycyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is ZEOPZXRWSAYYJV-ZYFYDLNSSA-N. The full InChI is InChI=1S/C29H39N5O6/c1-16(2)13-22(32-29(39)30-19-9-11-20(35)12-10-19)26(36)31-23(27-33-25(28(37)38)17(3)40-27)14-18-15-34(4)24-8-6-5-7-21(18)24/h5-8,15-16,19-20,22-23,35H,9-14H2,1-4H3,(H,31,36)(H,37,38)(H2,30,32,39)/t19?,20?,22-,23+/m0/s1.
What are the key properties of 2-[(1R)-1-[[(2S)-2-[(4-hydroxycyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
2-[(1R)-1-[[(2S)-2-[(4-hydroxycyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 553.66 g/mol, XLogP of 3.59, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[(2S)-2-[(4-hydroxycyclohexyl)carbamoylamino]-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 10650368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).