N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide

C27H38N4O5S — CID 54636406

IUPACN-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide
SMILESCO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C
InChIInChI=1S/C27H38N4O5S/c1-18-14-31(16-25-28-9-12-37-25)19(2)17-36-23-6-5-21(29-26(32)20-7-10-35-11-8-20)13-22(23)27(33)30(3)15-24(18)34-4/h5-6,9,12-13,18-20,24H,7-8,10-11,14-17H2,1-4H3,(H,29,32)/t18-,19-,24+/m1/s1
InChIKeyAESBZRSUMOJVBN-IECBHUPTSA-N
MW530.69 g/mol
LogP3.51
Rot. Bonds5

About N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide

N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide (PubChem CID 54636406) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide
PubChem CID54636406
Molecular FormulaC27H38N4O5S
Molecular Weight530.69 g/mol
Exact Mass530.26
IUPAC NameN-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide
SMILESCO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C
InChIInChI=1S/C27H38N4O5S/c1-18-14-31(16-25-28-9-12-37-25)19(2)17-36-23-6-5-21(29-26(32)20-7-10-35-11-8-20)13-22(23)27(33)30(3)15-24(18)34-4/h5-6,9,12-13,18-20,24H,7-8,10-11,14-17H2,1-4H3,(H,29,32)/t18-,19-,24+/m1/s1
InChIKeyAESBZRSUMOJVBN-IECBHUPTSA-N
XLogP3.51
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide?
The IUPAC name of N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide (CID 54636406) is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide?
The canonical SMILES for N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide is CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@H]1C.
What is the InChIKey of N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide?
The InChIKey is AESBZRSUMOJVBN-IECBHUPTSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-18-14-31(16-25-28-9-12-37-25)19(2)17-36-23-6-5-21(29-26(32)20-7-10-35-11-8-20)13-22(23)27(33)30(3)15-24(18)34-4/h5-6,9,12-13,18-20,24H,7-8,10-11,14-17H2,1-4H3,(H,29,32)/t18-,19-,24+/m1/s1.
What are the key properties of N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide?
N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide has a molecular weight of 530.69 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide is sourced from PubChem (CID 54636406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).