[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C41H60N6O10 — CID 66680151

About [(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 66680151) has the molecular formula C41H60N6O10 and a molecular weight of 796.96 g/mol. Its IUPAC name is [(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 66680151
• Molecular Formula: C41H60N6O10
• Molecular Weight: 796.96 g/mol
• Exact Mass: 796.44
• IUPAC Name: [(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCCC(NC(=O)C1C[C@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCCC(=O)OC)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C41H60N6O10/c1-7-12-30(36(50)39(53)42-28-17-18-28)43-37(51)31-21-29(57-41(55)46-20-19-26-13-8-9-14-27(26)22-46)23-47(31)40(54)35(25(4)5)45-38(52)34(24(2)3)44-32(48)15-10-11-16-33(49)56-6/h8-9,13-14,24-25,28-31,34-35H,7,10-12,15-23H2,1-6H3,(H,42,53)(H,43,51)(H,44,48)(H,45,52)/t29-,30?,31?,34+,35-/m0/s1
• InChIKey: LFMBRHPFQYZPEC-BSKXVJGTSA-N
• XLogP: 2.30
• TPSA: 209.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	796.96
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
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 [(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 66680151) is [(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCC(NC(=O)C1C[C@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCCC(=O)OC)C(C)C)C(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of [(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is LFMBRHPFQYZPEC-BSKXVJGTSA-N. The full InChI is InChI=1S/C41H60N6O10/c1-7-12-30(36(50)39(53)42-28-17-18-28)43-37(51)31-21-29(57-41(55)46-20-19-26-13-8-9-14-27(26)22-46)23-47(31)40(54)35(25(4)5)45-38(52)34(24(2)3)44-32(48)15-10-11-16-33(49)56-6/h8-9,13-14,24-25,28-31,34-35H,7,10-12,15-23H2,1-6H3,(H,42,53)(H,43,51)(H,44,48)(H,45,52)/t29-,30?,31?,34+,35-/m0/s1.

What are the key properties of [(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 796.96 g/mol, XLogP of 2.30, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-2-[[(2R)-2-[(6-methoxy-6-oxohexanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66680151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).