1-N-[(2S,3R)-4-(1,3-dicyclohexylpropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C40H59F2N3O3 — CID 68607343

About 1-N-[(2S,3R)-4-(1,3-dicyclohexylpropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-4-(1,3-dicyclohexylpropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68607343) has the molecular formula C40H59F2N3O3 and a molecular weight of 667.93 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-(1,3-dicyclohexylpropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-4-(1,3-dicyclohexylpropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 68607343
• Molecular Formula: C40H59F2N3O3
• Molecular Weight: 667.93 g/mol
• Exact Mass: 667.45
• IUPAC Name: 1-N-[(2S,3R)-4-(1,3-dicyclohexylpropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC(CCC2CCCCC2)C2CCCCC2)c1
• InChI: InChI=1S/C40H59F2N3O3/c1-4-18-45(19-5-2)40(48)33-21-28(3)20-32(25-33)39(47)44-37(24-30-22-34(41)26-35(42)23-30)38(46)27-43-36(31-14-10-7-11-15-31)17-16-29-12-8-6-9-13-29/h20-23,25-26,29,31,36-38,43,46H,4-19,24,27H2,1-3H3,(H,44,47)/t36?,37-,38+/m0/s1
• InChIKey: JYJIJIJIXOMVBE-GGJINPDOSA-N
• XLogP: 8.14
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.93
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-(1,3-dicyclohexylpropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-4-(1,3-dicyclohexylpropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68607343) is 1-N-[(2S,3R)-4-(1,3-dicyclohexylpropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-4-(1,3-dicyclohexylpropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-4-(1,3-dicyclohexylpropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC(CCC2CCCCC2)C2CCCCC2)c1.

What is the InChIKey of 1-N-[(2S,3R)-4-(1,3-dicyclohexylpropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is JYJIJIJIXOMVBE-GGJINPDOSA-N. The full InChI is InChI=1S/C40H59F2N3O3/c1-4-18-45(19-5-2)40(48)33-21-28(3)20-32(25-33)39(47)44-37(24-30-22-34(41)26-35(42)23-30)38(46)27-43-36(31-14-10-7-11-15-31)17-16-29-12-8-6-9-13-29/h20-23,25-26,29,31,36-38,43,46H,4-19,24,27H2,1-3H3,(H,44,47)/t36?,37-,38+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-4-(1,3-dicyclohexylpropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-4-(1,3-dicyclohexylpropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 667.93 g/mol, XLogP of 8.14, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-4-(1,3-dicyclohexylpropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68607343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).