N-[5-[3-[5-[3-[[heptyl-[[3-[2-[1-[5-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-2-carbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]phenyl]methyl]amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

C53H61N9O4S4 — CID 163707672

About N-[5-[3-[5-[3-[[heptyl-[[3-[2-[1-[5-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-2-carbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]phenyl]methyl]amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

N-[5-[3-[5-[3-[[heptyl-[[3-[2-[1-[5-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-2-carbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]phenyl]methyl]amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (PubChem CID 163707672) has the molecular formula C53H61N9O4S4 and a molecular weight of 1016.40 g/mol. Its IUPAC name is N-[5-[3-[5-[3-[[heptyl-[[3-[2-[1-[5-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-2-carbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]phenyl]methyl]amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[5-[3-[[heptyl-[[3-[2-[1-[5-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-2-carbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]phenyl]methyl]amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 163707672
• Molecular Formula: C53H61N9O4S4
• Molecular Weight: 1016.40 g/mol
• Exact Mass: 1015.37
• IUPAC Name: N-[5-[3-[5-[3-[[heptyl-[[3-[2-[1-[5-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-2-carbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]phenyl]methyl]amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCCN(Cc1cccc(-c2cnc(C3CN(C(=O)c4ccc(NC(=O)C5CCCN5)s4)C3)s2)c1)Cc1cccc(-c2cnc(C3CN(C(=O)c4ccc(NC(=O)[C@@H]5CCCN5)s4)C3)s2)c1
• InChI: InChI=1S/C53H61N9O4S4/c1-2-3-4-5-6-23-60(28-34-11-7-13-36(24-34)44-26-56-50(69-44)38-30-61(31-38)52(65)42-17-19-46(67-42)58-48(63)40-15-9-21-54-40)29-35-12-8-14-37(25-35)45-27-57-51(70-45)39-32-62(33-39)53(66)43-18-20-47(68-43)59-49(64)41-16-10-22-55-41/h7-8,11-14,17-20,24-27,38-41,54-55H,2-6,9-10,15-16,21-23,28-33H2,1H3,(H,58,63)(H,59,64)/t40-,41?/m0/s1
• InChIKey: KGMHGCCBBOADQQ-KCXVWBLISA-N
• XLogP: 9.89
• TPSA: 151.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.40
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[5-[3-[[heptyl-[[3-[2-[1-[5-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-2-carbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]phenyl]methyl]amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[5-[3-[5-[3-[[heptyl-[[3-[2-[1-[5-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-2-carbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]phenyl]methyl]amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (CID 163707672) is N-[5-[3-[5-[3-[[heptyl-[[3-[2-[1-[5-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-2-carbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]phenyl]methyl]amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[5-[3-[5-[3-[[heptyl-[[3-[2-[1-[5-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-2-carbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]phenyl]methyl]amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[5-[3-[5-[3-[[heptyl-[[3-[2-[1-[5-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-2-carbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]phenyl]methyl]amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is CCCCCCCN(Cc1cccc(-c2cnc(C3CN(C(=O)c4ccc(NC(=O)C5CCCN5)s4)C3)s2)c1)Cc1cccc(-c2cnc(C3CN(C(=O)c4ccc(NC(=O)[C@@H]5CCCN5)s4)C3)s2)c1.

What is the InChIKey of N-[5-[3-[5-[3-[[heptyl-[[3-[2-[1-[5-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-2-carbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]phenyl]methyl]amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is KGMHGCCBBOADQQ-KCXVWBLISA-N. The full InChI is InChI=1S/C53H61N9O4S4/c1-2-3-4-5-6-23-60(28-34-11-7-13-36(24-34)44-26-56-50(69-44)38-30-61(31-38)52(65)42-17-19-46(67-42)58-48(63)40-15-9-21-54-40)29-35-12-8-14-37(25-35)45-27-57-51(70-45)39-32-62(33-39)53(66)43-18-20-47(68-43)59-49(64)41-16-10-22-55-41/h7-8,11-14,17-20,24-27,38-41,54-55H,2-6,9-10,15-16,21-23,28-33H2,1H3,(H,58,63)(H,59,64)/t40-,41?/m0/s1.

What are the key properties of N-[5-[3-[5-[3-[[heptyl-[[3-[2-[1-[5-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-2-carbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]phenyl]methyl]amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

N-[5-[3-[5-[3-[[heptyl-[[3-[2-[1-[5-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-2-carbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]phenyl]methyl]amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1016.40 g/mol, XLogP of 9.89, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[5-[3-[[heptyl-[[3-[2-[1-[5-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-2-carbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]phenyl]methyl]amino]methyl]phenyl]-1,3-thiazol-2-yl]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163707672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).