(3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

C31H38N4O7 — CID 67332951

About (3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

(3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67332951) has the molecular formula C31H38N4O7 and a molecular weight of 578.67 g/mol. Its IUPAC name is (3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
• PubChem CID: 67332951
• Molecular Formula: C31H38N4O7
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.27
• IUPAC Name: (3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
• SMILES: Cc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)O)C1)N(CCNC(=O)OCc1ccccc1)C(=O)C1(CC1)O2
• InChI: InChI=1S/C31H38N4O7/c1-20(2)35(23-10-7-14-33(18-23)30(39)40)27(36)24-17-25-26(16-21(24)3)42-31(11-12-31)28(37)34(25)15-13-32-29(38)41-19-22-8-5-4-6-9-22/h4-6,8-9,16-17,20,23H,7,10-15,18-19H2,1-3H3,(H,32,38)(H,39,40)/t23-/m1/s1
• InChIKey: ZNTCYKOTOJWNNE-HSZRJFAPSA-N
• XLogP: 4.17
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67332951) is (3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-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)C1(CC1)O2.

What is the InChIKey of (3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?

The InChIKey is ZNTCYKOTOJWNNE-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H38N4O7/c1-20(2)35(23-10-7-14-33(18-23)30(39)40)27(36)24-17-25-26(16-21(24)3)42-31(11-12-31)28(37)34(25)15-13-32-29(38)41-19-22-8-5-4-6-9-22/h4-6,8-9,16-17,20,23H,7,10-15,18-19H2,1-3H3,(H,32,38)(H,39,40)/t23-/m1/s1.

What are the key properties of (3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?

(3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 578.67 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67332951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).