(3S,4S)-2-tert-butyl-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylic acid

C42H51F3N4O6 — CID 67330005

IUPAC(3S,4S)-2-tert-butyl-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylic acid
SMILESCCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3C(C(C)(C)C)N(C(=O)O)CC[C@H]3c3cccc(-c4ccccc4)c3)cc21
InChIInChI=1S/C42H51F3N4O6/c1-9-34(50)46-19-21-47-32-23-30(31(42(43,44)45)24-33(32)55-41(7,8)38(47)52)37(51)49(25(2)3)35-29(18-20-48(39(53)54)36(35)40(4,5)6)28-17-13-16-27(22-28)26-14-11-10-12-15-26/h10-17,22-25,29,35-36H,9,18-21H2,1-8H3,(H,46,50)(H,53,54)/t29-,35-,36?/m0/s1
InChIKeyDXKPBVKACADMPF-XCMSPQGTSA-N
MW764.89 g/mol
LogP8.20
Rot. Bonds9

About (3S,4S)-2-tert-butyl-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylic acid

(3S,4S)-2-tert-butyl-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylic acid (PubChem CID 67330005) has the molecular formula C42H51F3N4O6 and a molecular weight of 764.89 g/mol. Its IUPAC name is (3S,4S)-2-tert-butyl-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-2-tert-butyl-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylic acid
PubChem CID67330005
Molecular FormulaC42H51F3N4O6
Molecular Weight764.89 g/mol
Exact Mass764.38
IUPAC Name(3S,4S)-2-tert-butyl-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylic acid
SMILESCCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3C(C(C)(C)C)N(C(=O)O)CC[C@H]3c3cccc(-c4ccccc4)c3)cc21
InChIInChI=1S/C42H51F3N4O6/c1-9-34(50)46-19-21-47-32-23-30(31(42(43,44)45)24-33(32)55-41(7,8)38(47)52)37(51)49(25(2)3)35-29(18-20-48(39(53)54)36(35)40(4,5)6)28-17-13-16-27(22-28)26-14-11-10-12-15-26/h10-17,22-25,29,35-36H,9,18-21H2,1-8H3,(H,46,50)(H,53,54)/t29-,35-,36?/m0/s1
InChIKeyDXKPBVKACADMPF-XCMSPQGTSA-N
XLogP8.20
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.89
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-2-tert-butyl-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylic acid 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 (3S,4S)-2-tert-butyl-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-2-tert-butyl-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylic acid (CID 67330005) is (3S,4S)-2-tert-butyl-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-2-tert-butyl-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-2-tert-butyl-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylic acid is CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3C(C(C)(C)C)N(C(=O)O)CC[C@H]3c3cccc(-c4ccccc4)c3)cc21.
What is the InChIKey of (3S,4S)-2-tert-butyl-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylic acid?
The InChIKey is DXKPBVKACADMPF-XCMSPQGTSA-N. The full InChI is InChI=1S/C42H51F3N4O6/c1-9-34(50)46-19-21-47-32-23-30(31(42(43,44)45)24-33(32)55-41(7,8)38(47)52)37(51)49(25(2)3)35-29(18-20-48(39(53)54)36(35)40(4,5)6)28-17-13-16-27(22-28)26-14-11-10-12-15-26/h10-17,22-25,29,35-36H,9,18-21H2,1-8H3,(H,46,50)(H,53,54)/t29-,35-,36?/m0/s1.
What are the key properties of (3S,4S)-2-tert-butyl-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylic acid?
(3S,4S)-2-tert-butyl-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylic acid has a molecular weight of 764.89 g/mol, XLogP of 8.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-tert-butyl-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67330005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).