(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-(2,5-dihydroxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid

C27H38N4O8 — CID 73354800

About (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-(2,5-dihydroxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-(2,5-dihydroxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid (PubChem CID 73354800) has the molecular formula C27H38N4O8 and a molecular weight of 546.62 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-(2,5-dihydroxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-(2,5-dihydroxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid
• PubChem CID: 73354800
• Molecular Formula: C27H38N4O8
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.27
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-(2,5-dihydroxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid
• SMILES: CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
• InChI: InChI=1S/C27H38N4O8/c1-4-15(3)22(24(35)28-18(5-2)27(38)39)29-23(34)19-8-6-12-30(19)26(37)20-9-7-13-31(20)25(36)17-14-16(32)10-11-21(17)33/h10-11,14-15,18-20,22,32-33H,4-9,12-13H2,1-3H3,(H,28,35)(H,29,34)(H,38,39)/t15-,18-,19-,20-,22-/m0/s1
• InChIKey: OGNNSGGTULXEBC-BTAJCFKJSA-N
• XLogP: 1.20
• TPSA: 176.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-(2,5-dihydroxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-(2,5-dihydroxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid (CID 73354800) is (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-(2,5-dihydroxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-(2,5-dihydroxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-(2,5-dihydroxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid is CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-(2,5-dihydroxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid?

The InChIKey is OGNNSGGTULXEBC-BTAJCFKJSA-N. The full InChI is InChI=1S/C27H38N4O8/c1-4-15(3)22(24(35)28-18(5-2)27(38)39)29-23(34)19-8-6-12-30(19)26(37)20-9-7-13-31(20)25(36)17-14-16(32)10-11-21(17)33/h10-11,14-15,18-20,22,32-33H,4-9,12-13H2,1-3H3,(H,28,35)(H,29,34)(H,38,39)/t15-,18-,19-,20-,22-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-(2,5-dihydroxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid?

(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-(2,5-dihydroxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid has a molecular weight of 546.62 g/mol, XLogP of 1.20, 10 rotatable bonds, 5 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)-1-(2,5-dihydroxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]butanoic acid is sourced from PubChem (CID 73354800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).