N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(1-nitrosoethyl)benzamide

C31H36F2N4O6S — CID 91934244

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(1-nitrosoethyl)benzamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(1-nitrosoethyl)benzamide (PubChem CID 91934244) has the molecular formula C31H36F2N4O6S and a molecular weight of 630.71 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(1-nitrosoethyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(1-nitrosoethyl)benzamide
• PubChem CID: 91934244
• Molecular Formula: C31H36F2N4O6S
• Molecular Weight: 630.71 g/mol
• Exact Mass: 630.23
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(1-nitrosoethyl)benzamide
• SMILES: COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)N=O)cc(N3CCCCS3(=O)=O)c2)c1
• InChI: InChI=1S/C31H36F2N4O6S/c1-20(36-40)23-14-24(16-27(15-23)37-8-3-4-9-44(37,41)42)31(39)35-29(13-22-10-25(32)17-26(33)11-22)30(38)19-34-18-21-6-5-7-28(12-21)43-2/h5-7,10-12,14-17,20,29-30,34,38H,3-4,8-9,13,18-19H2,1-2H3,(H,35,39)/t20?,29-,30+/m0/s1
• InChIKey: HBVYEBDIKRTNMM-ASEAFGBGSA-N
• XLogP: 4.22
• TPSA: 137.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.71
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(1-nitrosoethyl)benzamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(1-nitrosoethyl)benzamide (CID 91934244) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(1-nitrosoethyl)benzamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(1-nitrosoethyl)benzamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(1-nitrosoethyl)benzamide is COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)N=O)cc(N3CCCCS3(=O)=O)c2)c1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(1-nitrosoethyl)benzamide?

The InChIKey is HBVYEBDIKRTNMM-ASEAFGBGSA-N. The full InChI is InChI=1S/C31H36F2N4O6S/c1-20(36-40)23-14-24(16-27(15-23)37-8-3-4-9-44(37,41)42)31(39)35-29(13-22-10-25(32)17-26(33)11-22)30(38)19-34-18-21-6-5-7-28(12-21)43-2/h5-7,10-12,14-17,20,29-30,34,38H,3-4,8-9,13,18-19H2,1-2H3,(H,35,39)/t20?,29-,30+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(1-nitrosoethyl)benzamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(1-nitrosoethyl)benzamide has a molecular weight of 630.71 g/mol, XLogP of 4.22, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(1-nitrosoethyl)benzamide is sourced from PubChem (CID 91934244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).