(3R)-3-[[7-ethyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

C26H39N3O6 — CID 67331910

IUPAC(3R)-3-[[7-ethyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCCc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)O)C1)N(CCCOC)C(=O)C(C)(C)O2
InChIInChI=1S/C26H39N3O6/c1-7-18-14-22-21(28(12-9-13-34-6)24(31)26(4,5)35-22)15-20(18)23(30)29(17(2)3)19-10-8-11-27(16-19)25(32)33/h14-15,17,19H,7-13,16H2,1-6H3,(H,32,33)/t19-/m1/s1
InChIKeyLIVHZFYGQRVQFH-LJQANCHMSA-N
MW489.61 g/mol
LogP3.78
Rot. Bonds8

About (3R)-3-[[7-ethyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

(3R)-3-[[7-ethyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67331910) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is (3R)-3-[[7-ethyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[7-ethyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
PubChem CID67331910
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC Name(3R)-3-[[7-ethyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCCc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)O)C1)N(CCCOC)C(=O)C(C)(C)O2
InChIInChI=1S/C26H39N3O6/c1-7-18-14-22-21(28(12-9-13-34-6)24(31)26(4,5)35-22)15-20(18)23(30)29(17(2)3)19-10-8-11-27(16-19)25(32)33/h14-15,17,19H,7-13,16H2,1-6H3,(H,32,33)/t19-/m1/s1
InChIKeyLIVHZFYGQRVQFH-LJQANCHMSA-N
XLogP3.78
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[7-ethyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[7-ethyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67331910) is (3R)-3-[[7-ethyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[7-ethyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[7-ethyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is CCc1cc2c(cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)O)C1)N(CCCOC)C(=O)C(C)(C)O2.
What is the InChIKey of (3R)-3-[[7-ethyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The InChIKey is LIVHZFYGQRVQFH-LJQANCHMSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-7-18-14-22-21(28(12-9-13-34-6)24(31)26(4,5)35-22)15-20(18)23(30)29(17(2)3)19-10-8-11-27(16-19)25(32)33/h14-15,17,19H,7-13,16H2,1-6H3,(H,32,33)/t19-/m1/s1.
What are the key properties of (3R)-3-[[7-ethyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
(3R)-3-[[7-ethyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 489.61 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[7-ethyl-4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67331910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).