(4S,6S)-5-amino-6-(3,3-diphenylpropylamino)-2,2-difluoro-3-oxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide

C33H38F5N3O2 — CID 146500816

IUPAC(4S,6S)-5-amino-6-(3,3-diphenylpropylamino)-2,2-difluoro-3-oxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
SMILESCC(C)[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(N)[C@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38F5N3O2/c1-22(2)28(30(42)33(37,38)31(43)41-21-32(34,35)36)29(39)27(20-23-12-6-3-7-13-23)40-19-18-26(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,22,26-29,40H,18-21,39H2,1-2H3,(H,41,43)/t27-,28-,29?/m0/s1
InChIKeyBYFRRQKLOUNASR-ASYYUYISSA-N
MW603.68 g/mol
LogP5.89
Rot. Bonds15

About (4S,6S)-5-amino-6-(3,3-diphenylpropylamino)-2,2-difluoro-3-oxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide

(4S,6S)-5-amino-6-(3,3-diphenylpropylamino)-2,2-difluoro-3-oxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide (PubChem CID 146500816) has the molecular formula C33H38F5N3O2 and a molecular weight of 603.68 g/mol. Its IUPAC name is (4S,6S)-5-amino-6-(3,3-diphenylpropylamino)-2,2-difluoro-3-oxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide.

Molecular Properties

Compound Name(4S,6S)-5-amino-6-(3,3-diphenylpropylamino)-2,2-difluoro-3-oxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
PubChem CID146500816
Molecular FormulaC33H38F5N3O2
Molecular Weight603.68 g/mol
Exact Mass603.29
IUPAC Name(4S,6S)-5-amino-6-(3,3-diphenylpropylamino)-2,2-difluoro-3-oxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
SMILESCC(C)[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(N)[C@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38F5N3O2/c1-22(2)28(30(42)33(37,38)31(43)41-21-32(34,35)36)29(39)27(20-23-12-6-3-7-13-23)40-19-18-26(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,22,26-29,40H,18-21,39H2,1-2H3,(H,41,43)/t27-,28-,29?/m0/s1
InChIKeyBYFRRQKLOUNASR-ASYYUYISSA-N
XLogP5.89
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(4S,6S)-5-amino-6-[[2-(3,5-dichlorophenoxy)acetyl]amino]-7-(3,4-dichlorophenyl)-2,2-difluoro-3-oxo-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide
CID 146500828
(4S)-4-[[2-[[3-(4-bromophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 146568808
(4S)-4-[[(2S,4S)-3-amino-5-(3-chlorophenyl)-4-(3,5-dichlorophenoxy)-2-phenylpentanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 166728473
4-[[2-[[3-(3,4-dichlorophenyl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 134280757
3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine
CID 9801
N,N'-bis(3,3-diphenylpropyl)-2,2,3,3-tetrafluorobutanediamide
CID 4162787
(4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
CID 139926238
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2,2,2-trifluoroethyl)butanamide
CID 69029068
4-[[2-[[2-amino-3-(3-chlorophenyl)propanoyl]amino]-2-phenylacetyl]amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide
CID 137364826
methyl 2-[[(2S)-3-phenyl-2-(2,2,2-trifluoroethylamino)propanoyl]amino]propanoate
CID 10544531
4-[(2-amino-2-phenylacetyl)amino]-2,2-difluoro-3-hydroxy-5-methyl-N-(2,2,2-trifluoroethyl)hexanamide;hydrochloride
CID 137364930

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-5-amino-6-(3,3-diphenylpropylamino)-2,2-difluoro-3-oxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide?
The IUPAC name of (4S,6S)-5-amino-6-(3,3-diphenylpropylamino)-2,2-difluoro-3-oxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide (CID 146500816) is (4S,6S)-5-amino-6-(3,3-diphenylpropylamino)-2,2-difluoro-3-oxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide.
What is the SMILES notation for (4S,6S)-5-amino-6-(3,3-diphenylpropylamino)-2,2-difluoro-3-oxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide?
The canonical SMILES for (4S,6S)-5-amino-6-(3,3-diphenylpropylamino)-2,2-difluoro-3-oxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide is CC(C)[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(N)[C@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S,6S)-5-amino-6-(3,3-diphenylpropylamino)-2,2-difluoro-3-oxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide?
The InChIKey is BYFRRQKLOUNASR-ASYYUYISSA-N. The full InChI is InChI=1S/C33H38F5N3O2/c1-22(2)28(30(42)33(37,38)31(43)41-21-32(34,35)36)29(39)27(20-23-12-6-3-7-13-23)40-19-18-26(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,22,26-29,40H,18-21,39H2,1-2H3,(H,41,43)/t27-,28-,29?/m0/s1.
What are the key properties of (4S,6S)-5-amino-6-(3,3-diphenylpropylamino)-2,2-difluoro-3-oxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide?
(4S,6S)-5-amino-6-(3,3-diphenylpropylamino)-2,2-difluoro-3-oxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide has a molecular weight of 603.68 g/mol, XLogP of 5.89, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-5-amino-6-(3,3-diphenylpropylamino)-2,2-difluoro-3-oxo-7-phenyl-4-propan-2-yl-N-(2,2,2-trifluoroethyl)heptanamide is sourced from PubChem (CID 146500816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).