N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide

C32H43N9O6 — CID 135120879

IUPACN-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
SMILESCC(C)[C@H]1NC(=O)[C@@H](NC(=O)c2cnn3ccn(C)c23)CCCNC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C32H43N9O6/c1-19(2)26-30(46)35-20(3)27(43)37-24(16-21-10-7-6-8-11-21)32(47)40(5)18-25(42)33-13-9-12-23(29(45)38-26)36-28(44)22-17-34-41-15-14-39(4)31(22)41/h6-8,10-11,14-15,17,19-20,23-24,26H,9,12-13,16,18H2,1-5H3,(H,33,42)(H,35,46)(H,36,44)(H,37,43)(H,38,45)/t20-,23+,24+,26-/m1/s1
InChIKeyGGXYQQICNFOMMI-IQMDFIRISA-N
MW649.75 g/mol
LogP-0.49
Rot. Bonds5

About N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide

N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide (PubChem CID 135120879) has the molecular formula C32H43N9O6 and a molecular weight of 649.75 g/mol. Its IUPAC name is N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide.

Molecular Properties

Compound NameN-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
PubChem CID135120879
Molecular FormulaC32H43N9O6
Molecular Weight649.75 g/mol
Exact Mass649.33
IUPAC NameN-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
SMILESCC(C)[C@H]1NC(=O)[C@@H](NC(=O)c2cnn3ccn(C)c23)CCCNC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C32H43N9O6/c1-19(2)26-30(46)35-20(3)27(43)37-24(16-21-10-7-6-8-11-21)32(47)40(5)18-25(42)33-13-9-12-23(29(45)38-26)36-28(44)22-17-34-41-15-14-39(4)31(22)41/h6-8,10-11,14-15,17,19-20,23-24,26H,9,12-13,16,18H2,1-5H3,(H,33,42)(H,35,46)(H,36,44)(H,37,43)(H,38,45)/t20-,23+,24+,26-/m1/s1
InChIKeyGGXYQQICNFOMMI-IQMDFIRISA-N
XLogP-0.49
TPSA188.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.75
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide with MolForge

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Related Compounds

N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-3-chloropyridine-4-carboxamide
CID 135108541
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-methylpentanamide
CID 135104199
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-methoxyacetamide
CID 135104765
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-3-(2-ethylimidazol-1-yl)propanamide
CID 135116826
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 135092826
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(tetrazol-1-yl)benzamide
CID 135087520
(1R,9aR)-N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide
CID 135092491
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 135116515
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-(2-methoxyethyl)piperidine-4-carboxamide
CID 135095490
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-3-(3-methoxyphenyl)benzamide
CID 135102038
N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]-3-methylimidazole-4-carboxamide
CID 135118151
(2R)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
CID 146683809

Frequently Asked Questions

What is the IUPAC name of N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
The IUPAC name of N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide (CID 135120879) is N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide.
What is the SMILES notation for N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
The canonical SMILES for N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide is CC(C)[C@H]1NC(=O)[C@@H](NC(=O)c2cnn3ccn(C)c23)CCCNC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O.
What is the InChIKey of N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
The InChIKey is GGXYQQICNFOMMI-IQMDFIRISA-N. The full InChI is InChI=1S/C32H43N9O6/c1-19(2)26-30(46)35-20(3)27(43)37-24(16-21-10-7-6-8-11-21)32(47)40(5)18-25(42)33-13-9-12-23(29(45)38-26)36-28(44)22-17-34-41-15-14-39(4)31(22)41/h6-8,10-11,14-15,17,19-20,23-24,26H,9,12-13,16,18H2,1-5H3,(H,33,42)(H,35,46)(H,36,44)(H,37,43)(H,38,45)/t20-,23+,24+,26-/m1/s1.
What are the key properties of N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide has a molecular weight of 649.75 g/mol, XLogP of -0.49, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide is sourced from PubChem (CID 135120879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).