2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid

C30H41N5O4S — CID 67777674

About 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid

2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid (PubChem CID 67777674) has the molecular formula C30H41N5O4S and a molecular weight of 567.76 g/mol. Its IUPAC name is 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
• PubChem CID: 67777674
• Molecular Formula: C30H41N5O4S
• Molecular Weight: 567.76 g/mol
• Exact Mass: 567.29
• IUPAC Name: 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)C[C@H](N)C(=O)N(C(=O)N1CCCCCC1)[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C(C)C)s1
• InChI: InChI=1S/C30H41N5O4S/c1-18(2)15-22(31)28(36)35(30(39)34-13-9-5-6-10-14-34)24(16-20-17-32-23-12-8-7-11-21(20)23)27-33-25(29(37)38)26(40-27)19(3)4/h7-8,11-12,17-19,22,24,32H,5-6,9-10,13-16,31H2,1-4H3,(H,37,38)/t22-,24+/m0/s1
• InChIKey: YTRQDRJCFNDQRX-LADGPHEKSA-N
• XLogP: 5.93
• TPSA: 132.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.76
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid (CID 67777674) is 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid is CC(C)C[C@H](N)C(=O)N(C(=O)N1CCCCCC1)[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C(C)C)s1.

What is the InChIKey of 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid?

The InChIKey is YTRQDRJCFNDQRX-LADGPHEKSA-N. The full InChI is InChI=1S/C30H41N5O4S/c1-18(2)15-22(31)28(36)35(30(39)34-13-9-5-6-10-14-34)24(16-20-17-32-23-12-8-7-11-21(20)23)27-33-25(29(37)38)26(40-27)19(3)4/h7-8,11-12,17-19,22,24,32H,5-6,9-10,13-16,31H2,1-4H3,(H,37,38)/t22-,24+/m0/s1.

What are the key properties of 2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid?

2-[(1R)-1-[[(2S)-2-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid has a molecular weight of 567.76 g/mol, XLogP of 5.93, 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-amino-4-methylpentanoyl]-(azepane-1-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]-5-propan-2-yl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67777674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).