N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide

C40H47F2N7O6 — CID 135177342

About N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide

N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide (PubChem CID 135177342) has the molecular formula C40H47F2N7O6 and a molecular weight of 759.86 g/mol. Its IUPAC name is N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide.

Molecular Properties

• Compound Name: N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide
• PubChem CID: 135177342
• Molecular Formula: C40H47F2N7O6
• Molecular Weight: 759.86 g/mol
• Exact Mass: 759.36
• IUPAC Name: N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide
• SMILES: CNC(=O)C(CCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)C(CC(N)=O)NC(=O)Cc1ccncc1
• InChI: InChI=1S/C40H47F2N7O6/c1-40(2,3)37(33-19-27(29-20-28(41)10-11-30(29)42)23-48(33)22-26-8-6-5-7-9-26)49(36(53)24-50)17-14-31(38(54)44-4)47-39(55)32(21-34(43)51)46-35(52)18-25-12-15-45-16-13-25/h5-13,15-16,19-20,23,31-32,37,50H,14,17-18,21-22,24H2,1-4H3,(H2,43,51)(H,44,54)(H,46,52)(H,47,55)
• InChIKey: JFIZLZGSOJUTQN-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 188.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.86
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide?

The IUPAC name of N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide (CID 135177342) is N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide.

What is the SMILES notation for N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide?

The canonical SMILES for N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide is CNC(=O)C(CCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)C(CC(N)=O)NC(=O)Cc1ccncc1.

What is the InChIKey of N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide?

The InChIKey is JFIZLZGSOJUTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F2N7O6/c1-40(2,3)37(33-19-27(29-20-28(41)10-11-30(29)42)23-48(33)22-26-8-6-5-7-9-26)49(36(53)24-50)17-14-31(38(54)44-4)47-39(55)32(21-34(43)51)46-35(52)18-25-12-15-45-16-13-25/h5-13,15-16,19-20,23,31-32,37,50H,14,17-18,21-22,24H2,1-4H3,(H2,43,51)(H,44,54)(H,46,52)(H,47,55).

What are the key properties of N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide?

N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide has a molecular weight of 759.86 g/mol, XLogP of 3.01, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-(methylamino)-1-oxobutan-2-yl]-2-[(2-pyridin-4-ylacetyl)amino]butanediamide is sourced from PubChem (CID 135177342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).