pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-[methyl-[3-(methylamino)pyridine-4-carbonyl]amino]phenyl]propanoate

C41H43F2N7O7S — CID 122525335

About pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-[methyl-[3-(methylamino)pyridine-4-carbonyl]amino]phenyl]propanoate

pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-[methyl-[3-(methylamino)pyridine-4-carbonyl]amino]phenyl]propanoate (PubChem CID 122525335) has the molecular formula C41H43F2N7O7S and a molecular weight of 815.90 g/mol. Its IUPAC name is pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-[methyl-[3-(methylamino)pyridine-4-carbonyl]amino]phenyl]propanoate.

Molecular Properties

• Compound Name: pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-[methyl-[3-(methylamino)pyridine-4-carbonyl]amino]phenyl]propanoate
• PubChem CID: 122525335
• Molecular Formula: C41H43F2N7O7S
• Molecular Weight: 815.90 g/mol
• Exact Mass: 815.29
• IUPAC Name: pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-[methyl-[3-(methylamino)pyridine-4-carbonyl]amino]phenyl]propanoate
• SMILES: CCC(CC)OC(=O)[C@H](Cc1ccc(N(C)C(=O)c2ccncc2NC)cc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(-c3cnc(COC)nc3)cc2)cc1F
• InChI: InChI=1S/C41H43F2N7O7S/c1-6-29(7-2)57-41(53)36(18-25-8-12-28(13-9-25)50(4)40(52)31-16-17-45-23-37(31)44-3)48-39(51)32-19-34(43)35(20-33(32)42)49-58(54,55)30-14-10-26(11-15-30)27-21-46-38(24-56-5)47-22-27/h8-17,19-23,29,36,44,49H,6-7,18,24H2,1-5H3,(H,48,51)/t36-/m0/s1
• InChIKey: UTYGCPLOVWBNQA-BHVANESWSA-N
• XLogP: 6.16
• TPSA: 181.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.90
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-[methyl-[3-(methylamino)pyridine-4-carbonyl]amino]phenyl]propanoate?

The IUPAC name of pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-[methyl-[3-(methylamino)pyridine-4-carbonyl]amino]phenyl]propanoate (CID 122525335) is pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-[methyl-[3-(methylamino)pyridine-4-carbonyl]amino]phenyl]propanoate.

What is the SMILES notation for pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-[methyl-[3-(methylamino)pyridine-4-carbonyl]amino]phenyl]propanoate?

The canonical SMILES for pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-[methyl-[3-(methylamino)pyridine-4-carbonyl]amino]phenyl]propanoate is CCC(CC)OC(=O)[C@H](Cc1ccc(N(C)C(=O)c2ccncc2NC)cc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(-c3cnc(COC)nc3)cc2)cc1F.

What is the InChIKey of pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-[methyl-[3-(methylamino)pyridine-4-carbonyl]amino]phenyl]propanoate?

The InChIKey is UTYGCPLOVWBNQA-BHVANESWSA-N. The full InChI is InChI=1S/C41H43F2N7O7S/c1-6-29(7-2)57-41(53)36(18-25-8-12-28(13-9-25)50(4)40(52)31-16-17-45-23-37(31)44-3)48-39(51)32-19-34(43)35(20-33(32)42)49-58(54,55)30-14-10-26(11-15-30)27-21-46-38(24-56-5)47-22-27/h8-17,19-23,29,36,44,49H,6-7,18,24H2,1-5H3,(H,48,51)/t36-/m0/s1.

What are the key properties of pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-[methyl-[3-(methylamino)pyridine-4-carbonyl]amino]phenyl]propanoate?

pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-[methyl-[3-(methylamino)pyridine-4-carbonyl]amino]phenyl]propanoate has a molecular weight of 815.90 g/mol, XLogP of 6.16, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for pentan-3-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(methoxymethyl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[4-[methyl-[3-(methylamino)pyridine-4-carbonyl]amino]phenyl]propanoate is sourced from PubChem (CID 122525335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).