(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C33H48N6O8 — CID 134824888

About (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 134824888) has the molecular formula C33H48N6O8 and a molecular weight of 656.78 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 134824888
• Molecular Formula: C33H48N6O8
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.35
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC[C@H](C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C33H48N6O8/c1-5-19(4)28(31(44)37-25(33(46)47)15-18(2)3)38-30(43)26-11-8-14-39(26)32(45)24(36-29(42)22(34)12-13-27(40)41)16-20-17-35-23-10-7-6-9-21(20)23/h6-7,9-10,17-19,22,24-26,28,35H,5,8,11-16,34H2,1-4H3,(H,36,42)(H,37,44)(H,38,43)(H,40,41)(H,46,47)/t19-,22-,24-,25-,26-,28?/m0/s1
• InChIKey: XEECURUGLHSGCQ-VICTUWEASA-N
• XLogP: 1.52
• TPSA: 224.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 134824888) is (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is XEECURUGLHSGCQ-VICTUWEASA-N. The full InChI is InChI=1S/C33H48N6O8/c1-5-19(4)28(31(44)37-25(33(46)47)15-18(2)3)38-30(43)26-11-8-14-39(26)32(45)24(36-29(42)22(34)12-13-27(40)41)16-20-17-35-23-10-7-6-9-21(20)23/h6-7,9-10,17-19,22,24-26,28,35H,5,8,11-16,34H2,1-4H3,(H,36,42)(H,37,44)(H,38,43)(H,40,41)(H,46,47)/t19-,22-,24-,25-,26-,28?/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 656.78 g/mol, XLogP of 1.52, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 134824888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).