(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[4-[[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide

C52H60ClN8O8+ — CID 158641983

About (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[4-[[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide

(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[4-[[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide (PubChem CID 158641983) has the molecular formula C52H60ClN8O8+ and a molecular weight of 960.55 g/mol. Its IUPAC name is (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[4-[[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[4-[[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide
• PubChem CID: 158641983
• Molecular Formula: C52H60ClN8O8+
• Molecular Weight: 960.55 g/mol
• Exact Mass: 959.42
• IUPAC Name: (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[4-[[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide
• SMILES: CC1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(C[n+]3ccc(NC(=O)C(=O)c4cn(Cc5ccc(Cl)cc5)c5ccccc45)cc3)cc2)C(C)C)C1=O
• InChI: InChI=1S/C52H59ClN8O8/c1-33(2)47(58-45(63)13-5-4-8-25-61-46(64)28-34(3)51(61)68)44(62)29-37(10-9-24-55-52(54)69)49(66)56-39-20-16-35(17-21-39)30-59-26-22-40(23-27-59)57-50(67)48(65)42-32-60(43-12-7-6-11-41(42)43)31-36-14-18-38(53)19-15-36/h6-7,11-12,14-23,26-27,32-34,37,47H,4-5,8-10,13,24-25,28-31H2,1-3H3,(H5,54,55,56,58,63,66,69)/p+1/t34?,37-,47+/m1/s1
• InChIKey: IAMPKAJBXKXGNX-BALQAVSQSA-O
• XLogP: 6.56
• TPSA: 222.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.55
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[4-[[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide?

The IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[4-[[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide (CID 158641983) is (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[4-[[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[4-[[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[4-[[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide is CC1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(C[n+]3ccc(NC(=O)C(=O)c4cn(Cc5ccc(Cl)cc5)c5ccccc45)cc3)cc2)C(C)C)C1=O.

What is the InChIKey of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[4-[[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide?

The InChIKey is IAMPKAJBXKXGNX-BALQAVSQSA-O. The full InChI is InChI=1S/C52H59ClN8O8/c1-33(2)47(58-45(63)13-5-4-8-25-61-46(64)28-34(3)51(61)68)44(62)29-37(10-9-24-55-52(54)69)49(66)56-39-20-16-35(17-21-39)30-59-26-22-40(23-27-59)57-50(67)48(65)42-32-60(43-12-7-6-11-41(42)43)31-36-14-18-38(53)19-15-36/h6-7,11-12,14-23,26-27,32-34,37,47H,4-5,8-10,13,24-25,28-31H2,1-3H3,(H5,54,55,56,58,63,66,69)/p+1/t34?,37-,47+/m1/s1.

What are the key properties of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[4-[[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide?

(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[4-[[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide has a molecular weight of 960.55 g/mol, XLogP of 6.56, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[4-[[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]pyridin-1-ium-1-yl]methyl]phenyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanamide is sourced from PubChem (CID 158641983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).