1-[(2S,3R)-4-[benzyl(cyanomethyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C34H42F2N4O3 — CID 150679312

About 1-[(2S,3R)-4-[benzyl(cyanomethyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-4-[benzyl(cyanomethyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 150679312) has the molecular formula C34H42F2N4O3 and a molecular weight of 592.73 g/mol. Its IUPAC name is 1-[(2S,3R)-4-[benzyl(cyanomethyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-4-[benzyl(cyanomethyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 150679312
• Molecular Formula: C34H42F2N4O3
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.32
• IUPAC Name: 1-[(2S,3R)-4-[benzyl(cyanomethyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CN(CC#N)Cc2ccccc2)C1
• InChI: InChI=1S/C34H42F2N4O3/c1-4-12-40(13-5-2)32(42)27-15-24(3)20-34(21-27,33(38)43)30(18-26-16-28(35)19-29(36)17-26)31(41)23-39(14-11-37)22-25-9-7-6-8-10-25/h6-10,15-17,19-20,30-31,41H,4-5,12-14,18,21-23H2,1-3H3,(H2,38,43)/t30-,31+,34?/m1/s1
• InChIKey: JHNORLQJQFGKCU-LSABIWSESA-N
• XLogP: 4.91
• TPSA: 110.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-4-[benzyl(cyanomethyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The IUPAC name of 1-[(2S,3R)-4-[benzyl(cyanomethyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 150679312) is 1-[(2S,3R)-4-[benzyl(cyanomethyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

What is the SMILES notation for 1-[(2S,3R)-4-[benzyl(cyanomethyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The canonical SMILES for 1-[(2S,3R)-4-[benzyl(cyanomethyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is CCCN(CCC)C(=O)C1=CC(C)=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CN(CC#N)Cc2ccccc2)C1.

What is the InChIKey of 1-[(2S,3R)-4-[benzyl(cyanomethyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The InChIKey is JHNORLQJQFGKCU-LSABIWSESA-N. The full InChI is InChI=1S/C34H42F2N4O3/c1-4-12-40(13-5-2)32(42)27-15-24(3)20-34(21-27,33(38)43)30(18-26-16-28(35)19-29(36)17-26)31(41)23-39(14-11-37)22-25-9-7-6-8-10-25/h6-10,15-17,19-20,30-31,41H,4-5,12-14,18,21-23H2,1-3H3,(H2,38,43)/t30-,31+,34?/m1/s1.

What are the key properties of 1-[(2S,3R)-4-[benzyl(cyanomethyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

1-[(2S,3R)-4-[benzyl(cyanomethyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 592.73 g/mol, XLogP of 4.91, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-4-[benzyl(cyanomethyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 150679312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).