(3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

C37H41F3N4O7 — CID 67547296

IUPAC(3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)O)C1)N(CCNC(=O)OCc1ccccc1)C(=O)C(C)(c1cccc(C(F)(F)F)c1)O2
InChIInChI=1S/C37H41F3N4O7/c1-23(2)44(28-14-9-16-42(21-28)35(48)49)32(45)29-20-30-31(18-24(29)3)51-36(4,26-12-8-13-27(19-26)37(38,39)40)33(46)43(30)17-15-41-34(47)50-22-25-10-6-5-7-11-25/h5-8,10-13,18-20,23,28H,9,14-17,21-22H2,1-4H3,(H,41,47)(H,48,49)/t28-,36?/m1/s1
InChIKeySUCTUIMVPVORHP-CVDXLTRCSA-N
MW710.75 g/mol
LogP6.57
Rot. Bonds9

About (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

(3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67547296) has the molecular formula C37H41F3N4O7 and a molecular weight of 710.75 g/mol. Its IUPAC name is (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
PubChem CID67547296
Molecular FormulaC37H41F3N4O7
Molecular Weight710.75 g/mol
Exact Mass710.29
IUPAC Name(3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)O)C1)N(CCNC(=O)OCc1ccccc1)C(=O)C(C)(c1cccc(C(F)(F)F)c1)O2
InChIInChI=1S/C37H41F3N4O7/c1-23(2)44(28-14-9-16-42(21-28)35(48)49)32(45)29-20-30-31(18-24(29)3)51-36(4,26-12-8-13-27(19-26)37(38,39)40)33(46)43(30)17-15-41-34(47)50-22-25-10-6-5-7-11-25/h5-8,10-13,18-20,23,28H,9,14-17,21-22H2,1-4H3,(H,41,47)(H,48,49)/t28-,36?/m1/s1
InChIKeySUCTUIMVPVORHP-CVDXLTRCSA-N
XLogP6.57
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.75
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67547296) is (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is Cc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)O)C1)N(CCNC(=O)OCc1ccccc1)C(=O)C(C)(c1cccc(C(F)(F)F)c1)O2.
What is the InChIKey of (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The InChIKey is SUCTUIMVPVORHP-CVDXLTRCSA-N. The full InChI is InChI=1S/C37H41F3N4O7/c1-23(2)44(28-14-9-16-42(21-28)35(48)49)32(45)29-20-30-31(18-24(29)3)51-36(4,26-12-8-13-27(19-26)37(38,39)40)33(46)43(30)17-15-41-34(47)50-22-25-10-6-5-7-11-25/h5-8,10-13,18-20,23,28H,9,14-17,21-22H2,1-4H3,(H,41,47)(H,48,49)/t28-,36?/m1/s1.
What are the key properties of (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
(3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 710.75 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67547296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).