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

C29H39N5O5 — CID 10602475

IUPAC2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-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)N2CCCCCC2)nc1C(=O)O
InChIInChI=1S/C29H39N5O5/c1-18(2)15-22(31-29(38)34-13-9-5-6-10-14-34)26(35)30-23(27-32-25(28(36)37)19(3)39-27)16-20-17-33(4)24-12-8-7-11-21(20)24/h7-8,11-12,17-18,22-23H,5-6,9-10,13-16H2,1-4H3,(H,30,35)(H,31,38)(H,36,37)/t22-,23+/m0/s1
InChIKeyXPTCZRVEJCEMFM-XZOQPEGZSA-N
MW537.66 g/mol
LogP4.57
Rot. Bonds9

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

2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (PubChem CID 10602475) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-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-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
PubChem CID10602475
Molecular FormulaC29H39N5O5
Molecular Weight537.66 g/mol
Exact Mass537.30
IUPAC Name2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-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)N2CCCCCC2)nc1C(=O)O
InChIInChI=1S/C29H39N5O5/c1-18(2)15-22(31-29(38)34-13-9-5-6-10-14-34)26(35)30-23(27-32-25(28(36)37)19(3)39-27)16-20-17-33(4)24-12-8-7-11-21(20)24/h7-8,11-12,17-18,22-23H,5-6,9-10,13-16H2,1-4H3,(H,30,35)(H,31,38)(H,36,37)/t22-,23+/m0/s1
InChIKeyXPTCZRVEJCEMFM-XZOQPEGZSA-N
XLogP4.57
TPSA129.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-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-(azepane-1-carbonylamino)-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-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid (CID 10602475) is 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-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-(azepane-1-carbonylamino)-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-(azepane-1-carbonylamino)-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)N2CCCCCC2)nc1C(=O)O.
What is the InChIKey of 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is XPTCZRVEJCEMFM-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-18(2)15-22(31-29(38)34-13-9-5-6-10-14-34)26(35)30-23(27-32-25(28(36)37)19(3)39-27)16-20-17-33(4)24-12-8-7-11-21(20)24/h7-8,11-12,17-18,22-23H,5-6,9-10,13-16H2,1-4H3,(H,30,35)(H,31,38)(H,36,37)/t22-,23+/m0/s1.
What are the key properties of 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid?
2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 537.66 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 10602475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).