2-[[3-[1-[4-[[2-[[2-[2-[4-[6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C54H79Cl2N7O10S — CID 146510281

About 2-[[3-[1-[4-[[2-[[2-[2-[4-[6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[3-[1-[4-[[2-[[2-[2-[4-[6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 146510281) has the molecular formula C54H79Cl2N7O10S and a molecular weight of 1089.24 g/mol. Its IUPAC name is 2-[[3-[1-[4-[[2-[[2-[2-[4-[6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[1-[4-[[2-[[2-[2-[4-[6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 146510281
• Molecular Formula: C54H79Cl2N7O10S
• Molecular Weight: 1089.24 g/mol
• Exact Mass: 1087.50
• IUPAC Name: 2-[[3-[1-[4-[[2-[[2-[2-[4-[6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCc1ccc(N(C)C(=O)CCCCCn2sc(Cl)c(Cl)c2=O)cc1
• InChI: InChI=1S/C54H79Cl2N7O10S/c1-11-35(4)48(42(72-9)32-44(65)62-28-18-21-41(62)49(73-10)36(5)51(67)58-40(54(70)71)31-38-19-14-12-15-20-38)61(8)45(66)33-57-52(68)47(34(2)3)59(6)30-27-37-23-25-39(26-24-37)60(7)43(64)22-16-13-17-29-63-53(69)46(55)50(56)74-63/h12,14-15,19-20,23-26,34-36,40-42,47-49H,11,13,16-18,21-22,27-33H2,1-10H3,(H,57,68)(H,58,67)(H,70,71)
• InChIKey: LFBPWVNEIJNCPE-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 200.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.24
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[4-[[2-[[2-[2-[4-[6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[3-[1-[4-[[2-[[2-[2-[4-[6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 146510281) is 2-[[3-[1-[4-[[2-[[2-[2-[4-[6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[3-[1-[4-[[2-[[2-[2-[4-[6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[3-[1-[4-[[2-[[2-[2-[4-[6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCc1ccc(N(C)C(=O)CCCCCn2sc(Cl)c(Cl)c2=O)cc1.

What is the InChIKey of 2-[[3-[1-[4-[[2-[[2-[2-[4-[6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is LFBPWVNEIJNCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H79Cl2N7O10S/c1-11-35(4)48(42(72-9)32-44(65)62-28-18-21-41(62)49(73-10)36(5)51(67)58-40(54(70)71)31-38-19-14-12-15-20-38)61(8)45(66)33-57-52(68)47(34(2)3)59(6)30-27-37-23-25-39(26-24-37)60(7)43(64)22-16-13-17-29-63-53(69)46(55)50(56)74-63/h12,14-15,19-20,23-26,34-36,40-42,47-49H,11,13,16-18,21-22,27-33H2,1-10H3,(H,57,68)(H,58,67)(H,70,71).

What are the key properties of 2-[[3-[1-[4-[[2-[[2-[2-[4-[6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

2-[[3-[1-[4-[[2-[[2-[2-[4-[6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1089.24 g/mol, XLogP of 6.79, 30 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-[4-[[2-[[2-[2-[4-[6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoyl-methylamino]phenyl]ethyl-methylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 146510281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).