tert-butyl (3R)-3-[[7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C34H45ClN4O6 — CID 91526956

About tert-butyl (3R)-3-[[7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 91526956) has the molecular formula C34H45ClN4O6 and a molecular weight of 641.21 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 91526956
• Molecular Formula: C34H45ClN4O6
• Molecular Weight: 641.21 g/mol
• Exact Mass: 640.30
• IUPAC Name: tert-butyl (3R)-3-[[7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: CCC(=O)NCCN1C(=O)C(C)(c2ccccc2)Oc2cc(Cl)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21
• InChI: InChI=1S/C34H45ClN4O6/c1-8-29(40)36-16-18-38-27-19-25(26(35)20-28(27)44-34(7,31(38)42)23-13-10-9-11-14-23)30(41)39(22(2)3)24-15-12-17-37(21-24)32(43)45-33(4,5)6/h9-11,13-14,19-20,22,24H,8,12,15-18,21H2,1-7H3,(H,36,40)/t24-,34?/m1/s1
• InChIKey: TZLNLLUPGMPCJJ-CPPKSAKYSA-N
• XLogP: 5.76
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.21
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 91526956) is tert-butyl (3R)-3-[[7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CCC(=O)NCCN1C(=O)C(C)(c2ccccc2)Oc2cc(Cl)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.

What is the InChIKey of tert-butyl (3R)-3-[[7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is TZLNLLUPGMPCJJ-CPPKSAKYSA-N. The full InChI is InChI=1S/C34H45ClN4O6/c1-8-29(40)36-16-18-38-27-19-25(26(35)20-28(27)44-34(7,31(38)42)23-13-10-9-11-14-23)30(41)39(22(2)3)24-15-12-17-37(21-24)32(43)45-33(4,5)6/h9-11,13-14,19-20,22,24H,8,12,15-18,21H2,1-7H3,(H,36,40)/t24-,34?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 641.21 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 91526956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).