2-N-[(2S)-1-[[(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-oxopropan-2-yl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide

C40H63N9O7 — CID 146474941

About 2-N-[(2S)-1-[[(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-oxopropan-2-yl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide

2-N-[(2S)-1-[[(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-oxopropan-2-yl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide (PubChem CID 146474941) has the molecular formula C40H63N9O7 and a molecular weight of 782.00 g/mol. Its IUPAC name is 2-N-[(2S)-1-[[(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-oxopropan-2-yl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[(2S)-1-[[(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-oxopropan-2-yl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide
• PubChem CID: 146474941
• Molecular Formula: C40H63N9O7
• Molecular Weight: 782.00 g/mol
• Exact Mass: 781.49
• IUPAC Name: 2-N-[(2S)-1-[[(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-oxopropan-2-yl]-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](C)NC(=O)c1cnc(C(=O)NCCCCCCCCN)cn1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C40H63N9O7/c1-6-14-28(32(50)38(55)46-26-17-18-26)47-37(54)31-27-16-13-15-25(27)23-49(31)39(56)33(40(3,4)5)48-34(51)24(2)45-36(53)30-22-43-29(21-44-30)35(52)42-20-12-10-8-7-9-11-19-41/h21-22,24-28,31,33H,6-20,23,41H2,1-5H3,(H,42,52)(H,45,53)(H,46,55)(H,47,54)(H,48,51)/t24-,25-,27?,28-,31-,33+/m0/s1
• InChIKey: MOZFRBDOLWWEAK-NRKAQIIMSA-N
• XLogP: 1.91
• TPSA: 234.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.00
LogP ≤ 5	1.91
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-[(2S)-1-[[(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-oxopropan-2-yl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide?

The IUPAC name of 2-N-[(2S)-1-[[(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-oxopropan-2-yl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide (CID 146474941) is 2-N-[(2S)-1-[[(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-oxopropan-2-yl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide.

What is the SMILES notation for 2-N-[(2S)-1-[[(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-oxopropan-2-yl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide?

The canonical SMILES for 2-N-[(2S)-1-[[(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-oxopropan-2-yl]-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](C)NC(=O)c1cnc(C(=O)NCCCCCCCCN)cn1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of 2-N-[(2S)-1-[[(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-oxopropan-2-yl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide?

The InChIKey is MOZFRBDOLWWEAK-NRKAQIIMSA-N. The full InChI is InChI=1S/C40H63N9O7/c1-6-14-28(32(50)38(55)46-26-17-18-26)47-37(54)31-27-16-13-15-25(27)23-49(31)39(56)33(40(3,4)5)48-34(51)24(2)45-36(53)30-22-43-29(21-44-30)35(52)42-20-12-10-8-7-9-11-19-41/h21-22,24-28,31,33H,6-20,23,41H2,1-5H3,(H,42,52)(H,45,53)(H,46,55)(H,47,54)(H,48,51)/t24-,25-,27?,28-,31-,33+/m0/s1.

What are the key properties of 2-N-[(2S)-1-[[(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-oxopropan-2-yl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide?

2-N-[(2S)-1-[[(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-oxopropan-2-yl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide has a molecular weight of 782.00 g/mol, XLogP of 1.91, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(2S)-1-[[(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-oxopropan-2-yl]-5-N-(8-aminooctyl)pyrazine-2,5-dicarboxamide is sourced from PubChem (CID 146474941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).