(4S,7S,8S)-14-[(3-chlorophenyl)carbamoylamino]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-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 54635772

IUPAC(4S,7S,8S)-14-[(3-chlorophenyl)carbamoylamino]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
SMILESCO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H](C)N(C(=O)Nc2c(C)noc2C)C[C@@H]1C
InChIInChI=1S/C30H37ClN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-11-10-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-8-21(31)12-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18-,26+/m0/s1
InChIKeySKGMVCRTBVTXER-QSAFDGGLSA-N
MW613.12 g/mol
LogP5.63
Rot. Bonds4

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

(4S,7S,8S)-14-[(3-chlorophenyl)carbamoylamino]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-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 54635772) has the molecular formula C30H37ClN6O6 and a molecular weight of 613.12 g/mol. Its IUPAC name is (4S,7S,8S)-14-[(3-chlorophenyl)carbamoylamino]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-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(4S,7S,8S)-14-[(3-chlorophenyl)carbamoylamino]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-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 CID54635772
Molecular FormulaC30H37ClN6O6
Molecular Weight613.12 g/mol
Exact Mass612.25
IUPAC Name(4S,7S,8S)-14-[(3-chlorophenyl)carbamoylamino]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
SMILESCO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2OC[C@H](C)N(C(=O)Nc2c(C)noc2C)C[C@@H]1C
InChIInChI=1S/C30H37ClN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-11-10-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-8-21(31)12-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18-,26+/m0/s1
InChIKeySKGMVCRTBVTXER-QSAFDGGLSA-N
XLogP5.63
TPSA138.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.12
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,8S)-14-[(3-chlorophenyl)carbamoylamino]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-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 (4S,7S,8S)-14-[(3-chlorophenyl)carbamoylamino]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-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 54635772) is (4S,7S,8S)-14-[(3-chlorophenyl)carbamoylamino]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-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 (4S,7S,8S)-14-[(3-chlorophenyl)carbamoylamino]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-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 (4S,7S,8S)-14-[(3-chlorophenyl)carbamoylamino]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-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)Nc3cccc(Cl)c3)ccc2OC[C@H](C)N(C(=O)Nc2c(C)noc2C)C[C@@H]1C.
What is the InChIKey of (4S,7S,8S)-14-[(3-chlorophenyl)carbamoylamino]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-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 SKGMVCRTBVTXER-QSAFDGGLSA-N. The full InChI is InChI=1S/C30H37ClN6O6/c1-17-14-37(30(40)34-27-19(3)35-43-20(27)4)18(2)16-42-25-11-10-23(13-24(25)28(38)36(5)15-26(17)41-6)33-29(39)32-22-9-7-8-21(31)12-22/h7-13,17-18,26H,14-16H2,1-6H3,(H,34,40)(H2,32,33,39)/t17-,18-,26+/m0/s1.
What are the key properties of (4S,7S,8S)-14-[(3-chlorophenyl)carbamoylamino]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?
(4S,7S,8S)-14-[(3-chlorophenyl)carbamoylamino]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-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 (4S,7S,8S)-14-[(3-chlorophenyl)carbamoylamino]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-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 54635772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).