(2R,5S)-N-[4-[(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-7-ium-7-yl)methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide

C45H54N7O7S+ — CID 157477217

About (2R,5S)-N-[4-[(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-7-ium-7-yl)methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide

(2R,5S)-N-[4-[(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-7-ium-7-yl)methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide (PubChem CID 157477217) has the molecular formula C45H54N7O7S+ and a molecular weight of 837.04 g/mol. Its IUPAC name is (2R,5S)-N-[4-[(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-7-ium-7-yl)methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[4-[(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-7-ium-7-yl)methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
• PubChem CID: 157477217
• Molecular Formula: C45H54N7O7S+
• Molecular Weight: 837.04 g/mol
• Exact Mass: 836.38
• IUPAC Name: (2R,5S)-N-[4-[(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-7-ium-7-yl)methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
• SMILES: Cc1cc(C)[n+](Cc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)c2sc(C(=O)c3ccccc3)c(N)c12
• InChI: InChI=1S/C45H53N7O7S/c1-27(2)40(50-35(54)15-9-6-10-23-51-36(55)20-21-37(51)56)34(53)25-32(14-11-22-48-45(47)59)43(58)49-33-18-16-30(17-19-33)26-52-29(4)24-28(3)38-39(46)42(60-44(38)52)41(57)31-12-7-5-8-13-31/h5,7-8,12-13,16-21,24,27,32,40H,6,9-11,14-15,22-23,25-26H2,1-4H3,(H6-,46,47,48,49,50,54,57,58,59)/p+1/t32-,40+/m1/s1
• InChIKey: BVSUPIHRZBAVAT-DVYFPZHKSA-O
• XLogP: 5.26
• TPSA: 214.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.04
LogP ≤ 5	5.26
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[4-[(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-7-ium-7-yl)methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide?

The IUPAC name of (2R,5S)-N-[4-[(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-7-ium-7-yl)methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide (CID 157477217) is (2R,5S)-N-[4-[(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-7-ium-7-yl)methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-N-[4-[(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-7-ium-7-yl)methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-N-[4-[(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-7-ium-7-yl)methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide is Cc1cc(C)[n+](Cc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)c2sc(C(=O)c3ccccc3)c(N)c12.

What is the InChIKey of (2R,5S)-N-[4-[(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-7-ium-7-yl)methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide?

The InChIKey is BVSUPIHRZBAVAT-DVYFPZHKSA-O. The full InChI is InChI=1S/C45H53N7O7S/c1-27(2)40(50-35(54)15-9-6-10-23-51-36(55)20-21-37(51)56)34(53)25-32(14-11-22-48-45(47)59)43(58)49-33-18-16-30(17-19-33)26-52-29(4)24-28(3)38-39(46)42(60-44(38)52)41(57)31-12-7-5-8-13-31/h5,7-8,12-13,16-21,24,27,32,40H,6,9-11,14-15,22-23,25-26H2,1-4H3,(H6-,46,47,48,49,50,54,57,58,59)/p+1/t32-,40+/m1/s1.

What are the key properties of (2R,5S)-N-[4-[(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-7-ium-7-yl)methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide?

(2R,5S)-N-[4-[(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-7-ium-7-yl)methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide has a molecular weight of 837.04 g/mol, XLogP of 5.26, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[4-[(3-amino-2-benzoyl-4,6-dimethylthieno[2,3-b]pyridin-7-ium-7-yl)methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide is sourced from PubChem (CID 157477217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).