(2S)-N-[(2S)-4-[[(1R)-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]pentanediamide

C41H49F2N7O6 — CID 146263979

About (2S)-N-[(2S)-4-[[(1R)-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]pentanediamide

(2S)-N-[(2S)-4-[[(1R)-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]pentanediamide (PubChem CID 146263979) has the molecular formula C41H49F2N7O6 and a molecular weight of 773.88 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-[[(1R)-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]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-[[(1R)-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]pentanediamide
• PubChem CID: 146263979
• Molecular Formula: C41H49F2N7O6
• Molecular Weight: 773.88 g/mol
• Exact Mass: 773.37
• IUPAC Name: (2S)-N-[(2S)-4-[[(1R)-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]pentanediamide
• SMILES: CNC(=O)[C@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)Cc1ccncc1
• InChI: InChI=1S/C41H49F2N7O6/c1-41(2,3)38(34-21-28(30-22-29(42)10-11-31(30)43)24-49(34)23-27-8-6-5-7-9-27)50(37(54)25-51)19-16-33(39(55)45-4)48-40(56)32(12-13-35(44)52)47-36(53)20-26-14-17-46-18-15-26/h5-11,14-15,17-18,21-22,24,32-33,38,51H,12-13,16,19-20,23,25H2,1-4H3,(H2,44,52)(H,45,55)(H,47,53)(H,48,56)/t32-,33-,38-/m0/s1
• InChIKey: ZBMDTGKNXNFFLW-VRCSSVMSSA-N
• XLogP: 3.40
• TPSA: 188.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.88
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-[[(1R)-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]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-4-[[(1R)-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]pentanediamide (CID 146263979) is (2S)-N-[(2S)-4-[[(1R)-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]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-4-[[(1R)-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]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-4-[[(1R)-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]pentanediamide is CNC(=O)[C@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)Cc1ccncc1.

What is the InChIKey of (2S)-N-[(2S)-4-[[(1R)-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]pentanediamide?

The InChIKey is ZBMDTGKNXNFFLW-VRCSSVMSSA-N. The full InChI is InChI=1S/C41H49F2N7O6/c1-41(2,3)38(34-21-28(30-22-29(42)10-11-31(30)43)24-49(34)23-27-8-6-5-7-9-27)50(37(54)25-51)19-16-33(39(55)45-4)48-40(56)32(12-13-35(44)52)47-36(53)20-26-14-17-46-18-15-26/h5-11,14-15,17-18,21-22,24,32-33,38,51H,12-13,16,19-20,23,25H2,1-4H3,(H2,44,52)(H,45,55)(H,47,53)(H,48,56)/t32-,33-,38-/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-[[(1R)-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]pentanediamide?

(2S)-N-[(2S)-4-[[(1R)-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]pentanediamide has a molecular weight of 773.88 g/mol, XLogP of 3.40, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-[[(1R)-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]pentanediamide is sourced from PubChem (CID 146263979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).