1-(2-methylpropanoyloxy)ethyl (3R)-3-[[(2S)-4-(2-acetamidoethyl)-2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

C32H48N4O9 — CID 70142338

About 1-(2-methylpropanoyloxy)ethyl (3R)-3-[[(2S)-4-(2-acetamidoethyl)-2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate

1-(2-methylpropanoyloxy)ethyl (3R)-3-[[(2S)-4-(2-acetamidoethyl)-2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 70142338) has the molecular formula C32H48N4O9 and a molecular weight of 632.76 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl (3R)-3-[[(2S)-4-(2-acetamidoethyl)-2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 1-(2-methylpropanoyloxy)ethyl (3R)-3-[[(2S)-4-(2-acetamidoethyl)-2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 70142338
• Molecular Formula: C32H48N4O9
• Molecular Weight: 632.76 g/mol
• Exact Mass: 632.34
• IUPAC Name: 1-(2-methylpropanoyloxy)ethyl (3R)-3-[[(2S)-4-(2-acetamidoethyl)-2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: CC(=O)NCCN1C(=O)[C@](C)(CCO)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)OC(=O)C(C)C)C3)cc21
• InChI: InChI=1S/C32H48N4O9/c1-19(2)29(40)43-23(7)44-31(42)34-13-9-10-24(18-34)36(20(3)4)28(39)25-17-26-27(16-21(25)5)45-32(8,11-15-37)30(41)35(26)14-12-33-22(6)38/h16-17,19-20,23-24,37H,9-15,18H2,1-8H3,(H,33,38)/t23?,24-,32+/m1/s1
• InChIKey: UVYALFSJZADEFD-OXSLDPBKSA-N
• XLogP: 2.99
• TPSA: 155.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.76
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropanoyloxy)ethyl (3R)-3-[[(2S)-4-(2-acetamidoethyl)-2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of 1-(2-methylpropanoyloxy)ethyl (3R)-3-[[(2S)-4-(2-acetamidoethyl)-2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 70142338) is 1-(2-methylpropanoyloxy)ethyl (3R)-3-[[(2S)-4-(2-acetamidoethyl)-2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl (3R)-3-[[(2S)-4-(2-acetamidoethyl)-2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl (3R)-3-[[(2S)-4-(2-acetamidoethyl)-2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is CC(=O)NCCN1C(=O)[C@](C)(CCO)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)OC(=O)C(C)C)C3)cc21.

What is the InChIKey of 1-(2-methylpropanoyloxy)ethyl (3R)-3-[[(2S)-4-(2-acetamidoethyl)-2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is UVYALFSJZADEFD-OXSLDPBKSA-N. The full InChI is InChI=1S/C32H48N4O9/c1-19(2)29(40)43-23(7)44-31(42)34-13-9-10-24(18-34)36(20(3)4)28(39)25-17-26-27(16-21(25)5)45-32(8,11-15-37)30(41)35(26)14-12-33-22(6)38/h16-17,19-20,23-24,37H,9-15,18H2,1-8H3,(H,33,38)/t23?,24-,32+/m1/s1.

What are the key properties of 1-(2-methylpropanoyloxy)ethyl (3R)-3-[[(2S)-4-(2-acetamidoethyl)-2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate?

1-(2-methylpropanoyloxy)ethyl (3R)-3-[[(2S)-4-(2-acetamidoethyl)-2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 632.76 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropanoyloxy)ethyl (3R)-3-[[(2S)-4-(2-acetamidoethyl)-2-(2-hydroxyethyl)-2,7-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 70142338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).