(2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one

C28H46FN3O6 — CID 155997160

About (2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one

(2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one (PubChem CID 155997160) has the molecular formula C28H46FN3O6 and a molecular weight of 539.69 g/mol. Its IUPAC name is (2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one
• PubChem CID: 155997160
• Molecular Formula: C28H46FN3O6
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.34
• IUPAC Name: (2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one
• SMILES: CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(C(=O)[C@H](N)C(C)C)CCCCOC[C@@H](O)[C@H]1O
• InChI: InChI=1S/C28H46FN3O6/c1-19(2)11-16-38-24-17-32(27(35)21-9-5-6-10-22(21)29)14-13-31(28(36)25(30)20(3)4)12-7-8-15-37-18-23(33)26(24)34/h5-6,9-10,19-20,23-26,33-34H,7-8,11-18,30H2,1-4H3/t23-,24-,25-,26-/m1/s1
• InChIKey: PWQWNPQAPMBZMX-VEYUFSJPSA-N
• XLogP: 2.04
• TPSA: 125.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one?

The IUPAC name of (2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one (CID 155997160) is (2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one.

What is the SMILES notation for (2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one?

The canonical SMILES for (2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one is CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(C(=O)[C@H](N)C(C)C)CCCCOC[C@@H](O)[C@H]1O.

What is the InChIKey of (2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one?

The InChIKey is PWQWNPQAPMBZMX-VEYUFSJPSA-N. The full InChI is InChI=1S/C28H46FN3O6/c1-19(2)11-16-38-24-17-32(27(35)21-9-5-6-10-22(21)29)14-13-31(28(36)25(30)20(3)4)12-7-8-15-37-18-23(33)26(24)34/h5-6,9-10,19-20,23-26,33-34H,7-8,11-18,30H2,1-4H3/t23-,24-,25-,26-/m1/s1.

What are the key properties of (2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one?

(2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one has a molecular weight of 539.69 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one is sourced from PubChem (CID 155997160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).