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

C30H37ClN6O6 — CID 54637491

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

(4R,7R,8S)-N-(3-chlorophenyl)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide (PubChem CID 54637491) has the molecular formula C30H37ClN6O6 and a molecular weight of 613.12 g/mol. Its IUPAC name is (4R,7R,8S)-N-(3-chlorophenyl)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide.

Molecular Properties

• Compound Name: (4R,7R,8S)-N-(3-chlorophenyl)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
• PubChem CID: 54637491
• Molecular Formula: C30H37ClN6O6
• Molecular Weight: 613.12 g/mol
• Exact Mass: 612.25
• IUPAC Name: (4R,7R,8S)-N-(3-chlorophenyl)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-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)Nc3c(C)noc3C)ccc2OC[C@@H](C)N(C(=O)Nc2cccc(Cl)c2)C[C@H]1C
• InChI: InChI=1S/C30H37ClN6O6/c1-17-14-37(30(40)33-22-9-7-8-21(31)12-22)18(2)16-42-25-11-10-23(13-24(25)28(38)36(5)15-26(17)41-6)32-29(39)34-27-19(3)35-43-20(27)4/h7-13,17-18,26H,14-16H2,1-6H3,(H,33,40)(H2,32,34,39)/t17-,18-,26-/m1/s1
• InChIKey: MKCFCBUXYSSDSV-UYPAYLBCSA-N
• XLogP: 5.63
• TPSA: 138.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.12
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R,7R,8S)-N-(3-chlorophenyl)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide (CID 54637491) is (4R,7R,8S)-N-(3-chlorophenyl)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide.

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

The canonical SMILES for (4R,7R,8S)-N-(3-chlorophenyl)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-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)Nc3c(C)noc3C)ccc2OC[C@@H](C)N(C(=O)Nc2cccc(Cl)c2)C[C@H]1C.

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

The InChIKey is MKCFCBUXYSSDSV-UYPAYLBCSA-N. The full InChI is InChI=1S/C30H37ClN6O6/c1-17-14-37(30(40)33-22-9-7-8-21(31)12-22)18(2)16-42-25-11-10-23(13-24(25)28(38)36(5)15-26(17)41-6)32-29(39)34-27-19(3)35-43-20(27)4/h7-13,17-18,26H,14-16H2,1-6H3,(H,33,40)(H2,32,34,39)/t17-,18-,26-/m1/s1.

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

(4R,7R,8S)-N-(3-chlorophenyl)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide has a molecular weight of 613.12 g/mol, XLogP of 5.63, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,8S)-N-(3-chlorophenyl)-14-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide is sourced from PubChem (CID 54637491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).