(4S,6S)-5,7-diamino-6-benzyl-9-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)nonanamide

C27H32Cl2F5N3O2 — CID 146500827

IUPAC(4S,6S)-5,7-diamino-6-benzyl-9-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)nonanamide
SMILESCC(C)[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(N)[C@@H](Cc1ccccc1)C(N)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H32Cl2F5N3O2/c1-15(2)22(24(38)27(33,34)25(39)37-14-26(30,31)32)23(36)18(12-16-6-4-3-5-7-16)21(35)11-9-17-8-10-19(28)20(29)13-17/h3-8,10,13,15,18,21-23H,9,11-12,14,35-36H2,1-2H3,(H,37,39)/t18-,21?,22-,23?/m0/s1
InChIKeyLBJVMXVSJQUJDM-NNFZLKSESA-N
MW596.47 g/mol
LogP5.59
Rot. Bonds13

About (4S,6S)-5,7-diamino-6-benzyl-9-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)nonanamide

(4S,6S)-5,7-diamino-6-benzyl-9-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)nonanamide (PubChem CID 146500827) has the molecular formula C27H32Cl2F5N3O2 and a molecular weight of 596.47 g/mol. Its IUPAC name is (4S,6S)-5,7-diamino-6-benzyl-9-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)nonanamide.

Molecular Properties

Compound Name(4S,6S)-5,7-diamino-6-benzyl-9-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)nonanamide
PubChem CID146500827
Molecular FormulaC27H32Cl2F5N3O2
Molecular Weight596.47 g/mol
Exact Mass595.18
IUPAC Name(4S,6S)-5,7-diamino-6-benzyl-9-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)nonanamide
SMILESCC(C)[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(N)[C@@H](Cc1ccccc1)C(N)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H32Cl2F5N3O2/c1-15(2)22(24(38)27(33,34)25(39)37-14-26(30,31)32)23(36)18(12-16-6-4-3-5-7-16)21(35)11-9-17-8-10-19(28)20(29)13-17/h3-8,10,13,15,18,21-23H,9,11-12,14,35-36H2,1-2H3,(H,37,39)/t18-,21?,22-,23?/m0/s1
InChIKeyLBJVMXVSJQUJDM-NNFZLKSESA-N
XLogP5.59
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.47
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S,6S)-5,7-diamino-6-benzyl-9-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)nonanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-5,7-diamino-6-benzyl-9-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)nonanamide?
The IUPAC name of (4S,6S)-5,7-diamino-6-benzyl-9-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)nonanamide (CID 146500827) is (4S,6S)-5,7-diamino-6-benzyl-9-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)nonanamide.
What is the SMILES notation for (4S,6S)-5,7-diamino-6-benzyl-9-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)nonanamide?
The canonical SMILES for (4S,6S)-5,7-diamino-6-benzyl-9-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)nonanamide is CC(C)[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(N)[C@@H](Cc1ccccc1)C(N)CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4S,6S)-5,7-diamino-6-benzyl-9-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)nonanamide?
The InChIKey is LBJVMXVSJQUJDM-NNFZLKSESA-N. The full InChI is InChI=1S/C27H32Cl2F5N3O2/c1-15(2)22(24(38)27(33,34)25(39)37-14-26(30,31)32)23(36)18(12-16-6-4-3-5-7-16)21(35)11-9-17-8-10-19(28)20(29)13-17/h3-8,10,13,15,18,21-23H,9,11-12,14,35-36H2,1-2H3,(H,37,39)/t18-,21?,22-,23?/m0/s1.
What are the key properties of (4S,6S)-5,7-diamino-6-benzyl-9-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)nonanamide?
(4S,6S)-5,7-diamino-6-benzyl-9-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)nonanamide has a molecular weight of 596.47 g/mol, XLogP of 5.59, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-5,7-diamino-6-benzyl-9-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)nonanamide is sourced from PubChem (CID 146500827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).