3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

C40H46ClF2N3O4 — CID 69322064

About 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 69322064) has the molecular formula C40H46ClF2N3O4 and a molecular weight of 706.27 g/mol. Its IUPAC name is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 69322064
• Molecular Formula: C40H46ClF2N3O4
• Molecular Weight: 706.27 g/mol
• Exact Mass: 705.31
• IUPAC Name: 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(CCc2ccc(OCc3cccc(Cl)c3)cc2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C40H46ClF2N3O4/c1-4-14-45(15-5-2)39(48)31-17-27(3)18-32(23-31)40(49)46(25-38(47)37(44)22-30-20-34(42)24-35(43)21-30)16-13-28-9-11-36(12-10-28)50-26-29-7-6-8-33(41)19-29/h6-12,17-21,23-24,37-38,47H,4-5,13-16,22,25-26,44H2,1-3H3/t37-,38+/m0/s1
• InChIKey: FCRFGINQFFJEEB-QPPIDDCLSA-N
• XLogP: 7.38
• TPSA: 96.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.27
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (CID 69322064) is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(CCc2ccc(OCc3cccc(Cl)c3)cc2)C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is FCRFGINQFFJEEB-QPPIDDCLSA-N. The full InChI is InChI=1S/C40H46ClF2N3O4/c1-4-14-45(15-5-2)39(48)31-17-27(3)18-32(23-31)40(49)46(25-38(47)37(44)22-30-20-34(42)24-35(43)21-30)16-13-28-9-11-36(12-10-28)50-26-29-7-6-8-33(41)19-29/h6-12,17-21,23-24,37-38,47H,4-5,13-16,22,25-26,44H2,1-3H3/t37-,38+/m0/s1.

What are the key properties of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 706.27 g/mol, XLogP of 7.38, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[2-[4-[(3-chlorophenyl)methoxy]phenyl]ethyl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69322064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).