tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C73H96F6N8O14 — CID 159040541

About tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 159040541) has the molecular formula C73H96F6N8O14 and a molecular weight of 1423.60 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 159040541
• Molecular Formula: C73H96F6N8O14
• Molecular Weight: 1423.60 g/mol
• Exact Mass: 1422.70
• IUPAC Name: tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: CCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2N(CCN(Cc2ccccc2)C(=O)OCc2ccccc2)C1=O.CCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2N(CCNC(=O)OC)C1=O
• InChI: InChI=1S/C43H53F3N4O7.C30H43F3N4O7/c1-8-42(7)38(52)49(23-22-48(26-30-16-11-9-12-17-30)39(53)55-28-31-18-13-10-14-19-31)35-24-33(34(43(44,45)46)25-36(35)56-42)37(51)50(29(2)3)32-20-15-21-47(27-32)40(54)57-41(4,5)6;1-9-29(7)25(39)36(14-12-34-26(40)42-8)22-15-20(21(30(31,32)33)16-23(22)43-29)24(38)37(18(2)3)19-11-10-13-35(17-19)27(41)44-28(4,5)6/h9-14,16-19,24-25,29,32H,8,15,20-23,26-28H2,1-7H3;15-16,18-19H,9-14,17H2,1-8H3,(H,34,40)/t32-,42?;19-,29?/m11/s1
• InChIKey: JVZOLRMVVIUKSD-ZXQGGPKLSA-N
• XLogP: 13.89
• TPSA: 226.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.60
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 159040541) is tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2N(CCN(Cc2ccccc2)C(=O)OCc2ccccc2)C1=O.CCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc2N(CCNC(=O)OC)C1=O.

What is the InChIKey of tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is JVZOLRMVVIUKSD-ZXQGGPKLSA-N. The full InChI is InChI=1S/C43H53F3N4O7.C30H43F3N4O7/c1-8-42(7)38(52)49(23-22-48(26-30-16-11-9-12-17-30)39(53)55-28-31-18-13-10-14-19-31)35-24-33(34(43(44,45)46)25-36(35)56-42)37(51)50(29(2)3)32-20-15-21-47(27-32)40(54)57-41(4,5)6;1-9-29(7)25(39)36(14-12-34-26(40)42-8)22-15-20(21(30(31,32)33)16-23(22)43-29)24(38)37(18(2)3)19-11-10-13-35(17-19)27(41)44-28(4,5)6/h9-14,16-19,24-25,29,32H,8,15,20-23,26-28H2,1-7H3;15-16,18-19H,9-14,17H2,1-8H3,(H,34,40)/t32-,42?;19-,29?/m11/s1.

What are the key properties of tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 1423.60 g/mol, XLogP of 13.89, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-ethyl-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-ethyl-4-[2-(methoxycarbonylamino)ethyl]-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 159040541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).