(12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone

C33H42N10O5S — CID 137345441

IUPAC(12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)CN(C(=O)Cc2cn3ccsc3n2)CCCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O
InChIInChI=1S/C33H42N10O5S/c1-20(2)15-25-32(48)36-21(3)30-39-29(23-9-6-5-7-10-23)40-43(30)19-26(44)34-11-8-12-41(18-27(45)35-22(4)31(47)38-25)28(46)16-24-17-42-13-14-49-33(42)37-24/h5-7,9-10,13-14,17,20-22,25H,8,11-12,15-16,18-19H2,1-4H3,(H,34,44)(H,35,45)(H,36,48)(H,38,47)/t21-,22+,25+/m0/s1
InChIKeyPXTUUJAZHFWSPN-SGIRGMQISA-N
MW690.83 g/mol
LogP1.46
Rot. Bonds5

About (12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone

(12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone (PubChem CID 137345441) has the molecular formula C33H42N10O5S and a molecular weight of 690.83 g/mol. Its IUPAC name is (12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone.

Molecular Properties

Compound Name(12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
PubChem CID137345441
Molecular FormulaC33H42N10O5S
Molecular Weight690.83 g/mol
Exact Mass690.31
IUPAC Name(12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
SMILESCC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)CN(C(=O)Cc2cn3ccsc3n2)CCCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O
InChIInChI=1S/C33H42N10O5S/c1-20(2)15-25-32(48)36-21(3)30-39-29(23-9-6-5-7-10-23)40-43(30)19-26(44)34-11-8-12-41(18-27(45)35-22(4)31(47)38-25)28(46)16-24-17-42-13-14-49-33(42)37-24/h5-7,9-10,13-14,17,20-22,25H,8,11-12,15-16,18-19H2,1-4H3,(H,34,44)(H,35,45)(H,36,48)(H,38,47)/t21-,22+,25+/m0/s1
InChIKeyPXTUUJAZHFWSPN-SGIRGMQISA-N
XLogP1.46
TPSA184.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.83
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone?
The IUPAC name of (12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone (CID 137345441) is (12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone.
What is the SMILES notation for (12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone?
The canonical SMILES for (12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone is CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)CN(C(=O)Cc2cn3ccsc3n2)CCCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O.
What is the InChIKey of (12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone?
The InChIKey is PXTUUJAZHFWSPN-SGIRGMQISA-N. The full InChI is InChI=1S/C33H42N10O5S/c1-20(2)15-25-32(48)36-21(3)30-39-29(23-9-6-5-7-10-23)40-43(30)19-26(44)34-11-8-12-41(18-27(45)35-22(4)31(47)38-25)28(46)16-24-17-42-13-14-49-33(42)37-24/h5-7,9-10,13-14,17,20-22,25H,8,11-12,15-16,18-19H2,1-4H3,(H,34,44)(H,35,45)(H,36,48)(H,38,47)/t21-,22+,25+/m0/s1.
What are the key properties of (12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone?
(12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone has a molecular weight of 690.83 g/mol, XLogP of 1.46, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,15R,18S)-8-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone is sourced from PubChem (CID 137345441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).