2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide

C45H71N9O7 — CID 146474904

About 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide

2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide (PubChem CID 146474904) has the molecular formula C45H71N9O7 and a molecular weight of 850.12 g/mol. Its IUPAC name is 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide
• PubChem CID: 146474904
• Molecular Formula: C45H71N9O7
• Molecular Weight: 850.12 g/mol
• Exact Mass: 849.55
• IUPAC Name: 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(C(=O)NCCCCCCCCN)cn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C45H71N9O7/c1-5-16-32(37(55)43(60)50-30-21-22-30)51-42(59)36-31-20-15-19-29(31)27-54(36)44(61)38(45(2,3)4)53-41(58)35(28-17-11-10-12-18-28)52-40(57)34-26-48-33(25-49-34)39(56)47-24-14-9-7-6-8-13-23-46/h25-26,28-32,35-36,38H,5-24,27,46H2,1-4H3,(H,47,56)(H,50,60)(H,51,59)(H,52,57)(H,53,58)/t29-,31?,32-,35-,36-,38+/m0/s1
• InChIKey: AEJASXCJOYQVMC-AWPNYJAGSA-N
• XLogP: 3.47
• TPSA: 234.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.12
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide?

The IUPAC name of 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide (CID 146474904) is 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide.

What is the SMILES notation for 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide?

The canonical SMILES for 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide is CCC[C@H](NC(=O)[C@@H]1C2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(C(=O)NCCCCCCCCN)cn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide?

The InChIKey is AEJASXCJOYQVMC-AWPNYJAGSA-N. The full InChI is InChI=1S/C45H71N9O7/c1-5-16-32(37(55)43(60)50-30-21-22-30)51-42(59)36-31-20-15-19-29(31)27-54(36)44(61)38(45(2,3)4)53-41(58)35(28-17-11-10-12-18-28)52-40(57)34-26-48-33(25-49-34)39(56)47-24-14-9-7-6-8-13-23-46/h25-26,28-32,35-36,38H,5-24,27,46H2,1-4H3,(H,47,56)(H,50,60)(H,51,59)(H,52,57)(H,53,58)/t29-,31?,32-,35-,36-,38+/m0/s1.

What are the key properties of 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide?

2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide has a molecular weight of 850.12 g/mol, XLogP of 3.47, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(1S)-2-[[(2S)-1-[(3S,6aR)-3-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide is sourced from PubChem (CID 146474904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).