N-[1-[[(2S)-butan-2-yl]amino]-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C33H51N7O6 — CID 59356517

About N-[1-[[(2S)-butan-2-yl]amino]-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

N-[1-[[(2S)-butan-2-yl]amino]-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 59356517) has the molecular formula C33H51N7O6 and a molecular weight of 641.81 g/mol. Its IUPAC name is N-[1-[[(2S)-butan-2-yl]amino]-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2S)-butan-2-yl]amino]-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 59356517
• Molecular Formula: C33H51N7O6
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.39
• IUPAC Name: N-[1-[[(2S)-butan-2-yl]amino]-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: CCCC(NC(=O)C1C2CC=CC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(O)C(=O)N[C@@H](C)CC
• InChI: InChI=1S/C33H51N7O6/c1-8-11-23(28(41)32(45)36-20(7)9-2)37-31(44)27-22-13-10-12-21(22)17-40(27)33(46)26(19(5)6)39-30(43)25(18(3)4)38-29(42)24-16-34-14-15-35-24/h10,12,14-16,18-23,25-28,41H,8-9,11,13,17H2,1-7H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t20-,21?,22?,23?,25-,26-,27?,28?/m0/s1
• InChIKey: SITLDVHAXJXVIU-HVHPLZEWSA-N
• XLogP: 1.34
• TPSA: 182.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-butan-2-yl]amino]-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of N-[1-[[(2S)-butan-2-yl]amino]-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 59356517) is N-[1-[[(2S)-butan-2-yl]amino]-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for N-[1-[[(2S)-butan-2-yl]amino]-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for N-[1-[[(2S)-butan-2-yl]amino]-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CCCC(NC(=O)C1C2CC=CC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(O)C(=O)N[C@@H](C)CC.

What is the InChIKey of N-[1-[[(2S)-butan-2-yl]amino]-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is SITLDVHAXJXVIU-HVHPLZEWSA-N. The full InChI is InChI=1S/C33H51N7O6/c1-8-11-23(28(41)32(45)36-20(7)9-2)37-31(44)27-22-13-10-12-21(22)17-40(27)33(46)26(19(5)6)39-30(43)25(18(3)4)38-29(42)24-16-34-14-15-35-24/h10,12,14-16,18-23,25-28,41H,8-9,11,13,17H2,1-7H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t20-,21?,22?,23?,25-,26-,27?,28?/m0/s1.

What are the key properties of N-[1-[[(2S)-butan-2-yl]amino]-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

N-[1-[[(2S)-butan-2-yl]amino]-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 641.81 g/mol, XLogP of 1.34, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2S)-butan-2-yl]amino]-2-hydroxy-1-oxohexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 59356517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).