2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid

C27H35N3O6 — CID 54635664

IUPAC2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid
SMILESCO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@H]1C
InChIInChI=1S/C27H35N3O6/c1-17-13-30(14-20-8-6-7-9-22(20)27(33)34)18(2)16-36-24-11-10-21(28-19(3)31)12-23(24)26(32)29(4)15-25(17)35-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)(H,33,34)/t17-,18-,25-/m1/s1
InChIKeyYZVWCNZQOHIVOE-QJMRKGMQSA-N
MW497.59 g/mol
LogP3.35
Rot. Bonds5

About 2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid

2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid (PubChem CID 54635664) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid
PubChem CID54635664
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid
SMILESCO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@H]1C
InChIInChI=1S/C27H35N3O6/c1-17-13-30(14-20-8-6-7-9-22(20)27(33)34)18(2)16-36-24-11-10-21(28-19(3)31)12-23(24)26(32)29(4)15-25(17)35-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)(H,33,34)/t17-,18-,25-/m1/s1
InChIKeyYZVWCNZQOHIVOE-QJMRKGMQSA-N
XLogP3.35
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(4R,7R,8R)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 54631647
N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 54633668
N-[(4S,7R,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 54635545
N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 54633786
N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 71760640
N-[(4R,7S,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]acetamide
CID 54635450
N-[(4S,7S,8S)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 54633672
2-methoxy-N-[(4R,7R,8S)-8-methoxy-5-[(2-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 54633751
N-[(4R,7S,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide
CID 54635115
N-[(4S,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide
CID 54635119
1-[(4S,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
CID 54632154
1-[(4S,7S,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
CID 54631943

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid (CID 54635664) is 2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid is CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(Cc2ccccc2C(=O)O)C[C@H]1C.
What is the InChIKey of 2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid?
The InChIKey is YZVWCNZQOHIVOE-QJMRKGMQSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-17-13-30(14-20-8-6-7-9-22(20)27(33)34)18(2)16-36-24-11-10-21(28-19(3)31)12-23(24)26(32)29(4)15-25(17)35-5/h6-12,17-18,25H,13-16H2,1-5H3,(H,28,31)(H,33,34)/t17-,18-,25-/m1/s1.
What are the key properties of 2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid?
2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid has a molecular weight of 497.59 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R,7R,8S)-14-acetamido-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid is sourced from PubChem (CID 54635664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).