N-[1-[[1-[2-[3-[[2-[4-(iodoamino)phenyl]-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C42H64IN7O6S — CID 167078865

About N-[1-[[1-[2-[3-[[2-[4-(iodoamino)phenyl]-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[1-[[1-[2-[3-[[2-[4-(iodoamino)phenyl]-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 167078865) has the molecular formula C42H64IN7O6S and a molecular weight of 921.99 g/mol. Its IUPAC name is N-[1-[[1-[2-[3-[[2-[4-(iodoamino)phenyl]-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[1-[2-[3-[[2-[4-(iodoamino)phenyl]-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 167078865
• Molecular Formula: C42H64IN7O6S
• Molecular Weight: 921.99 g/mol
• Exact Mass: 921.37
• IUPAC Name: N-[1-[[1-[2-[3-[[2-[4-(iodoamino)phenyl]-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccc(NI)cc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C1NC2CCC1C2)C(C)C
• InChI: InChI=1S/C42H64IN7O6S/c1-9-25(4)37(49(6)42(54)35(24(2)3)47-40(53)36-28-14-17-30(22-28)45-36)33(55-7)23-34(51)50-19-10-11-32(50)38(56-8)26(5)39(52)46-31(41-44-18-20-57-41)21-27-12-15-29(48-43)16-13-27/h12-13,15-16,18,20,24-26,28,30-33,35-38,45,48H,9-11,14,17,19,21-23H2,1-8H3,(H,46,52)(H,47,53)
• InChIKey: XRGBSBHOFGFSGR-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 154.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.99
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[2-[3-[[2-[4-(iodoamino)phenyl]-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of N-[1-[[1-[2-[3-[[2-[4-(iodoamino)phenyl]-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 167078865) is N-[1-[[1-[2-[3-[[2-[4-(iodoamino)phenyl]-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for N-[1-[[1-[2-[3-[[2-[4-(iodoamino)phenyl]-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for N-[1-[[1-[2-[3-[[2-[4-(iodoamino)phenyl]-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccc(NI)cc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C1NC2CCC1C2)C(C)C.

What is the InChIKey of N-[1-[[1-[2-[3-[[2-[4-(iodoamino)phenyl]-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is XRGBSBHOFGFSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64IN7O6S/c1-9-25(4)37(49(6)42(54)35(24(2)3)47-40(53)36-28-14-17-30(22-28)45-36)33(55-7)23-34(51)50-19-10-11-32(50)38(56-8)26(5)39(52)46-31(41-44-18-20-57-41)21-27-12-15-29(48-43)16-13-27/h12-13,15-16,18,20,24-26,28,30-33,35-38,45,48H,9-11,14,17,19,21-23H2,1-8H3,(H,46,52)(H,47,53).

What are the key properties of N-[1-[[1-[2-[3-[[2-[4-(iodoamino)phenyl]-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

N-[1-[[1-[2-[3-[[2-[4-(iodoamino)phenyl]-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 921.99 g/mol, XLogP of 5.51, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[2-[3-[[2-[4-(iodoamino)phenyl]-1-(1,3-thiazol-2-yl)ethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 167078865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).