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

C33H48N8O6 — CID 135116826

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]-3-(2-ethylimidazol-1-yl)propanamide
SMILESCCc1nccn1CCC(=O)N[C@H]1CCCNC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC1=O
InChIInChI=1S/C33H48N8O6/c1-6-26-34-16-18-41(26)17-14-27(42)37-24-13-10-15-35-28(43)20-40(5)33(47)25(19-23-11-8-7-9-12-23)38-30(44)22(4)36-32(46)29(21(2)3)39-31(24)45/h7-9,11-12,16,18,21-22,24-25,29H,6,10,13-15,17,19-20H2,1-5H3,(H,35,43)(H,36,46)(H,37,42)(H,38,44)(H,39,45)/t22-,24+,25+,29-/m1/s1
InChIKeyJWNWYYGKSNQWHQ-KIZPDCLMSA-N
MW652.80 g/mol
LogP0.06
Rot. Bonds8

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]-3-(2-ethylimidazol-1-yl)propanamide

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 (PubChem CID 135116826) has the molecular formula C33H48N8O6 and a molecular weight of 652.80 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]-3-(2-ethylimidazol-1-yl)propanamide.

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]-3-(2-ethylimidazol-1-yl)propanamide
PubChem CID135116826
Molecular FormulaC33H48N8O6
Molecular Weight652.80 g/mol
Exact Mass652.37
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]-3-(2-ethylimidazol-1-yl)propanamide
SMILESCCc1nccn1CCC(=O)N[C@H]1CCCNC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC1=O
InChIInChI=1S/C33H48N8O6/c1-6-26-34-16-18-41(26)17-14-27(42)37-24-13-10-15-35-28(43)20-40(5)33(47)25(19-23-11-8-7-9-12-23)38-30(44)22(4)36-32(46)29(21(2)3)39-31(24)45/h7-9,11-12,16,18,21-22,24-25,29H,6,10,13-15,17,19-20H2,1-5H3,(H,35,43)(H,36,46)(H,37,42)(H,38,44)(H,39,45)/t22-,24+,25+,29-/m1/s1
InChIKeyJWNWYYGKSNQWHQ-KIZPDCLMSA-N
XLogP0.06
TPSA183.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.80
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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]-3-(2-ethylimidazol-1-yl)propanamide 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]-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]-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-methylimidazo[2,1-e]pyrazole-7-carboxamide
CID 135120879
(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]-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-(tetrazol-1-yl)benzamide
CID 135087520
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]-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]-3-(3-methoxyphenyl)benzamide
CID 135102038
N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-(2-methylimidazol-1-yl)propanamide
CID 135112155
3-(2-ethylimidazol-1-yl)-N-[(2R,5R,8S)-5-(1H-indol-3-ylmethyl)-2,16-dimethyl-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]propanamide
CID 169412574

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]-3-(2-ethylimidazol-1-yl)propanamide?
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]-3-(2-ethylimidazol-1-yl)propanamide (CID 135116826) 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]-3-(2-ethylimidazol-1-yl)propanamide.
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]-3-(2-ethylimidazol-1-yl)propanamide?
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]-3-(2-ethylimidazol-1-yl)propanamide is CCc1nccn1CCC(=O)N[C@H]1CCCNC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)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]-3-(2-ethylimidazol-1-yl)propanamide?
The InChIKey is JWNWYYGKSNQWHQ-KIZPDCLMSA-N. The full InChI is InChI=1S/C33H48N8O6/c1-6-26-34-16-18-41(26)17-14-27(42)37-24-13-10-15-35-28(43)20-40(5)33(47)25(19-23-11-8-7-9-12-23)38-30(44)22(4)36-32(46)29(21(2)3)39-31(24)45/h7-9,11-12,16,18,21-22,24-25,29H,6,10,13-15,17,19-20H2,1-5H3,(H,35,43)(H,36,46)(H,37,42)(H,38,44)(H,39,45)/t22-,24+,25+,29-/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]-3-(2-ethylimidazol-1-yl)propanamide?
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 has a molecular weight of 652.80 g/mol, XLogP of 0.06, 8 rotatable bonds, 5 hydrogen bond donors, and 8 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]-3-(2-ethylimidazol-1-yl)propanamide is sourced from PubChem (CID 135116826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).