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

C32H45F2N3O3 — CID 154066373

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

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-cycloheptyl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 154066373) has the molecular formula C32H45F2N3O3 and a molecular weight of 557.73 g/mol. Its IUPAC name is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-cycloheptyl-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-cycloheptyl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 154066373
• Molecular Formula: C32H45F2N3O3
• Molecular Weight: 557.73 g/mol
• Exact Mass: 557.34
• IUPAC Name: 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-cycloheptyl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C2CCCCCC2)c1
• InChI: InChI=1S/C32H45F2N3O3/c1-4-12-36(13-5-2)31(39)24-14-22(3)15-25(19-24)32(40)37(28-10-8-6-7-9-11-28)21-30(38)29(35)18-23-16-26(33)20-27(34)17-23/h14-17,19-20,28-30,38H,4-13,18,21,35H2,1-3H3/t29-,30+/m0/s1
• InChIKey: LLLCXTUBNQSEDE-XZWHSSHBSA-N
• XLogP: 5.63
• TPSA: 86.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.73
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-cycloheptyl-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-cycloheptyl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (CID 154066373) is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-cycloheptyl-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-cycloheptyl-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-cycloheptyl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C2CCCCCC2)c1.

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

The InChIKey is LLLCXTUBNQSEDE-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H45F2N3O3/c1-4-12-36(13-5-2)31(39)24-14-22(3)15-25(19-24)32(40)37(28-10-8-6-7-9-11-28)21-30(38)29(35)18-23-16-26(33)20-27(34)17-23/h14-17,19-20,28-30,38H,4-13,18,21,35H2,1-3H3/t29-,30+/m0/s1.

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

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-cycloheptyl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 557.73 g/mol, XLogP of 5.63, 12 rotatable bonds, 2 hydrogen bond donors, and 4 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-cycloheptyl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 154066373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).