(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

C33H48N4O8 — CID 59519772

About (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 59519772) has the molecular formula C33H48N4O8 and a molecular weight of 628.77 g/mol. Its IUPAC name is (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 59519772
• Molecular Formula: C33H48N4O8
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.35
• IUPAC Name: (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](O)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C33H48N4O8/c1-6-11-23(28(39)31(42)35-24(33(44)45)16-20-12-8-7-9-13-20)34-29(40)26-22-15-10-14-21(22)17-37(26)32(43)25(18(2)3)36-30(41)27(38)19(4)5/h7-9,12-13,18-19,21-27,38H,6,10-11,14-17H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)(H,44,45)/t21-,22-,23?,24-,25-,26-,27-/m0/s1
• InChIKey: HRRVRDKUXNKJDD-VJWIYMCYSA-N
• XLogP: 1.44
• TPSA: 182.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid (CID 59519772) is (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](O)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is HRRVRDKUXNKJDD-VJWIYMCYSA-N. The full InChI is InChI=1S/C33H48N4O8/c1-6-11-23(28(39)31(42)35-24(33(44)45)16-20-12-8-7-9-13-20)34-29(40)26-22-15-10-14-21(22)17-37(26)32(43)25(18(2)3)36-30(41)27(38)19(4)5/h7-9,12-13,18-19,21-27,38H,6,10-11,14-17H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)(H,44,45)/t21-,22-,23?,24-,25-,26-,27-/m0/s1.

What are the key properties of (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 628.77 g/mol, XLogP of 1.44, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-[[(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 59519772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).