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

C28H37N5O5 — CID 67777714

IUPAC2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1-methylindol-3-yl)ethyl]-1,3-oxazole-4-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)N(C(=O)N1CCCCCC1)[C@H](Cc1cn(C)c2ccccc12)c1nc(C(=O)O)co1
InChIInChI=1S/C28H37N5O5/c1-18(2)14-21(29)26(34)33(28(37)32-12-8-4-5-9-13-32)24(25-30-22(17-38-25)27(35)36)15-19-16-31(3)23-11-7-6-10-20(19)23/h6-7,10-11,16-18,21,24H,4-5,8-9,12-15,29H2,1-3H3,(H,35,36)/t21-,24+/m0/s1
InChIKeyIBUZMCJMLSZUTQ-XUZZJYLKSA-N
MW523.63 g/mol
LogP4.35
Rot. Bonds8

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

2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1-methylindol-3-yl)ethyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 67777714) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1-methylindol-3-yl)ethyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1-methylindol-3-yl)ethyl]-1,3-oxazole-4-carboxylic acid
PubChem CID67777714
Molecular FormulaC28H37N5O5
Molecular Weight523.63 g/mol
Exact Mass523.28
IUPAC Name2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1-methylindol-3-yl)ethyl]-1,3-oxazole-4-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)N(C(=O)N1CCCCCC1)[C@H](Cc1cn(C)c2ccccc12)c1nc(C(=O)O)co1
InChIInChI=1S/C28H37N5O5/c1-18(2)14-21(29)26(34)33(28(37)32-12-8-4-5-9-13-32)24(25-30-22(17-38-25)27(35)36)15-19-16-31(3)23-11-7-6-10-20(19)23/h6-7,10-11,16-18,21,24H,4-5,8-9,12-15,29H2,1-3H3,(H,35,36)/t21-,24+/m0/s1
InChIKeyIBUZMCJMLSZUTQ-XUZZJYLKSA-N
XLogP4.35
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1-methylindol-3-yl)ethyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1-methylindol-3-yl)ethyl]-1,3-oxazole-4-carboxylic acid (CID 67777714) is 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1-methylindol-3-yl)ethyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1-methylindol-3-yl)ethyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1-methylindol-3-yl)ethyl]-1,3-oxazole-4-carboxylic acid is CC(C)C[C@H](N)C(=O)N(C(=O)N1CCCCCC1)[C@H](Cc1cn(C)c2ccccc12)c1nc(C(=O)O)co1.
What is the InChIKey of 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1-methylindol-3-yl)ethyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is IBUZMCJMLSZUTQ-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-18(2)14-21(29)26(34)33(28(37)32-12-8-4-5-9-13-32)24(25-30-22(17-38-25)27(35)36)15-19-16-31(3)23-11-7-6-10-20(19)23/h6-7,10-11,16-18,21,24H,4-5,8-9,12-15,29H2,1-3H3,(H,35,36)/t21-,24+/m0/s1.
What are the key properties of 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1-methylindol-3-yl)ethyl]-1,3-oxazole-4-carboxylic acid?
2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1-methylindol-3-yl)ethyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 523.63 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1-methylindol-3-yl)ethyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 67777714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).