N-[(3S,6S)-6-[(3S,3aS,6aR)-3-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,7,7-trimethyl-4-oxooctan-3-yl]pyrazine-2-carboxamide

C35H52N6O6 — CID 158477886

About N-[(3S,6S)-6-[(3S,3aS,6aR)-3-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,7,7-trimethyl-4-oxooctan-3-yl]pyrazine-2-carboxamide

N-[(3S,6S)-6-[(3S,3aS,6aR)-3-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,7,7-trimethyl-4-oxooctan-3-yl]pyrazine-2-carboxamide (PubChem CID 158477886) has the molecular formula C35H52N6O6 and a molecular weight of 652.84 g/mol. Its IUPAC name is N-[(3S,6S)-6-[(3S,3aS,6aR)-3-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,7,7-trimethyl-4-oxooctan-3-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,6S)-6-[(3S,3aS,6aR)-3-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,7,7-trimethyl-4-oxooctan-3-yl]pyrazine-2-carboxamide
• PubChem CID: 158477886
• Molecular Formula: C35H52N6O6
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.39
• IUPAC Name: N-[(3S,6S)-6-[(3S,3aS,6aR)-3-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,7,7-trimethyl-4-oxooctan-3-yl]pyrazine-2-carboxamide
• SMILES: CCC[C@H](NCC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C35H52N6O6/c1-7-9-25(31(44)33(46)39-22-12-13-22)38-18-28(43)30-23-11-8-10-21(23)19-41(30)34(47)24(35(4,5)6)16-27(42)29(20(2)3)40-32(45)26-17-36-14-15-37-26/h14-15,17,20-25,29-30,38H,7-13,16,18-19H2,1-6H3,(H,39,46)(H,40,45)/t21-,23-,24+,25-,29-,30-/m0/s1
• InChIKey: NVWHXUSFVJSBQG-NODPFNCDSA-N
• XLogP: 2.65
• TPSA: 167.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S)-6-[(3S,3aS,6aR)-3-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,7,7-trimethyl-4-oxooctan-3-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(3S,6S)-6-[(3S,3aS,6aR)-3-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,7,7-trimethyl-4-oxooctan-3-yl]pyrazine-2-carboxamide (CID 158477886) is N-[(3S,6S)-6-[(3S,3aS,6aR)-3-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,7,7-trimethyl-4-oxooctan-3-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(3S,6S)-6-[(3S,3aS,6aR)-3-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,7,7-trimethyl-4-oxooctan-3-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(3S,6S)-6-[(3S,3aS,6aR)-3-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,7,7-trimethyl-4-oxooctan-3-yl]pyrazine-2-carboxamide is CCC[C@H](NCC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-[(3S,6S)-6-[(3S,3aS,6aR)-3-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,7,7-trimethyl-4-oxooctan-3-yl]pyrazine-2-carboxamide?

The InChIKey is NVWHXUSFVJSBQG-NODPFNCDSA-N. The full InChI is InChI=1S/C35H52N6O6/c1-7-9-25(31(44)33(46)39-22-12-13-22)38-18-28(43)30-23-11-8-10-21(23)19-41(30)34(47)24(35(4,5)6)16-27(42)29(20(2)3)40-32(45)26-17-36-14-15-37-26/h14-15,17,20-25,29-30,38H,7-13,16,18-19H2,1-6H3,(H,39,46)(H,40,45)/t21-,23-,24+,25-,29-,30-/m0/s1.

What are the key properties of N-[(3S,6S)-6-[(3S,3aS,6aR)-3-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,7,7-trimethyl-4-oxooctan-3-yl]pyrazine-2-carboxamide?

N-[(3S,6S)-6-[(3S,3aS,6aR)-3-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,7,7-trimethyl-4-oxooctan-3-yl]pyrazine-2-carboxamide has a molecular weight of 652.84 g/mol, XLogP of 2.65, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S)-6-[(3S,3aS,6aR)-3-[2-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2,7,7-trimethyl-4-oxooctan-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 158477886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).