(4S,7S,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(phenylcarbamoylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide

C30H38N6O6 — CID 54636437

About (4S,7S,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(phenylcarbamoylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide

(4S,7S,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(phenylcarbamoylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide (PubChem CID 54636437) has the molecular formula C30H38N6O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is (4S,7S,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(phenylcarbamoylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide.

Molecular Properties

• Compound Name: (4S,7S,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(phenylcarbamoylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
• PubChem CID: 54636437
• Molecular Formula: C30H38N6O6
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.29
• IUPAC Name: (4S,7S,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(phenylcarbamoylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
• SMILES: CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(=O)Nc2c(C)noc2C)C[C@@H]1C
• InChI: InChI=1S/C30H38N6O6/c1-18-15-36(30(39)33-27-20(3)34-42-21(27)4)19(2)17-41-25-13-12-23(32-29(38)31-22-10-8-7-9-11-22)14-24(25)28(37)35(5)16-26(18)40-6/h7-14,18-19,26H,15-17H2,1-6H3,(H,33,39)(H2,31,32,38)/t18-,19-,26-/m0/s1
• InChIKey: LBBGIHBYPLEQJQ-DGUDUIIESA-N
• XLogP: 4.97
• TPSA: 138.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,7S,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(phenylcarbamoylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?

The IUPAC name of (4S,7S,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(phenylcarbamoylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide (CID 54636437) is (4S,7S,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(phenylcarbamoylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide.

What is the SMILES notation for (4S,7S,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(phenylcarbamoylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?

The canonical SMILES for (4S,7S,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(phenylcarbamoylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide is CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2OC[C@H](C)N(C(=O)Nc2c(C)noc2C)C[C@@H]1C.

What is the InChIKey of (4S,7S,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(phenylcarbamoylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?

The InChIKey is LBBGIHBYPLEQJQ-DGUDUIIESA-N. The full InChI is InChI=1S/C30H38N6O6/c1-18-15-36(30(39)33-27-20(3)34-42-21(27)4)19(2)17-41-25-13-12-23(32-29(38)31-22-10-8-7-9-11-22)14-24(25)28(37)35(5)16-26(18)40-6/h7-14,18-19,26H,15-17H2,1-6H3,(H,33,39)(H2,31,32,38)/t18-,19-,26-/m0/s1.

What are the key properties of (4S,7S,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(phenylcarbamoylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?

(4S,7S,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(phenylcarbamoylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide has a molecular weight of 578.67 g/mol, XLogP of 4.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,8R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(phenylcarbamoylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide is sourced from PubChem (CID 54636437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).