ethyl N-[2-amino-4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]carbamate

C36H43N5O6 — CID 70326117

About ethyl N-[2-amino-4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]carbamate

ethyl N-[2-amino-4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]carbamate (PubChem CID 70326117) has the molecular formula C36H43N5O6 and a molecular weight of 641.77 g/mol. Its IUPAC name is ethyl N-[2-amino-4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-amino-4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]carbamate
• PubChem CID: 70326117
• Molecular Formula: C36H43N5O6
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.32
• IUPAC Name: ethyl N-[2-amino-4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]carbamate
• SMILES: CCOC(=O)Nc1ccc(-c2cccc([C@H]3CCNC[C@@H]3C(=O)N(c3ccc4c(c3)N(CCCOC)C(=O)CO4)C3CC3)c2)cc1N
• InChI: InChI=1S/C36H43N5O6/c1-3-46-36(44)39-31-12-8-24(19-30(31)37)23-6-4-7-25(18-23)28-14-15-38-21-29(28)35(43)41(26-9-10-26)27-11-13-33-32(20-27)40(16-5-17-45-2)34(42)22-47-33/h4,6-8,11-13,18-20,26,28-29,38H,3,5,9-10,14-17,21-22,37H2,1-2H3,(H,39,44)/t28-,29+/m1/s1
• InChIKey: GBQSPRDQSNBVHH-WDYNHAJCSA-N
• XLogP: 5.15
• TPSA: 135.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]carbamate?

The IUPAC name of ethyl N-[2-amino-4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]carbamate (CID 70326117) is ethyl N-[2-amino-4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]carbamate.

What is the SMILES notation for ethyl N-[2-amino-4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]carbamate?

The canonical SMILES for ethyl N-[2-amino-4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]carbamate is CCOC(=O)Nc1ccc(-c2cccc([C@H]3CCNC[C@@H]3C(=O)N(c3ccc4c(c3)N(CCCOC)C(=O)CO4)C3CC3)c2)cc1N.

What is the InChIKey of ethyl N-[2-amino-4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]carbamate?

The InChIKey is GBQSPRDQSNBVHH-WDYNHAJCSA-N. The full InChI is InChI=1S/C36H43N5O6/c1-3-46-36(44)39-31-12-8-24(19-30(31)37)23-6-4-7-25(18-23)28-14-15-38-21-29(28)35(43)41(26-9-10-26)27-11-13-33-32(20-27)40(16-5-17-45-2)34(42)22-47-33/h4,6-8,11-13,18-20,26,28-29,38H,3,5,9-10,14-17,21-22,37H2,1-2H3,(H,39,44)/t28-,29+/m1/s1.

What are the key properties of ethyl N-[2-amino-4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]carbamate?

ethyl N-[2-amino-4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]carbamate has a molecular weight of 641.77 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-amino-4-[3-[(3R,4S)-3-[cyclopropyl-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidin-4-yl]phenyl]phenyl]carbamate is sourced from PubChem (CID 70326117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).