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

C34H53N7O7 — CID 135095490

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-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCOCCN1CCC(C(=O)N[C@H]2CCCNC(=O)CN(C)C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC2=O)CC1
InChIInChI=1S/C34H53N7O7/c1-22(2)29-33(46)36-23(3)30(43)38-27(20-24-10-7-6-8-11-24)34(47)40(4)21-28(42)35-15-9-12-26(32(45)39-29)37-31(44)25-13-16-41(17-14-25)18-19-48-5/h6-8,10-11,22-23,25-27,29H,9,12-21H2,1-5H3,(H,35,42)(H,36,46)(H,37,44)(H,38,43)(H,39,45)/t23-,26+,27+,29-/m1/s1
InChIKeyZECPAYKOCZVWFE-CHRXXPTBSA-N
MW671.84 g/mol
LogP-0.43
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]-1-(2-methoxyethyl)piperidine-4-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-(2-methoxyethyl)piperidine-4-carboxamide (PubChem CID 135095490) has the molecular formula C34H53N7O7 and a molecular weight of 671.84 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-(2-methoxyethyl)piperidine-4-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-(2-methoxyethyl)piperidine-4-carboxamide
PubChem CID135095490
Molecular FormulaC34H53N7O7
Molecular Weight671.84 g/mol
Exact Mass671.40
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-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCOCCN1CCC(C(=O)N[C@H]2CCCNC(=O)CN(C)C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC2=O)CC1
InChIInChI=1S/C34H53N7O7/c1-22(2)29-33(46)36-23(3)30(43)38-27(20-24-10-7-6-8-11-24)34(47)40(4)21-28(42)35-15-9-12-26(32(45)39-29)37-31(44)25-13-16-41(17-14-25)18-19-48-5/h6-8,10-11,22-23,25-27,29H,9,12-21H2,1-5H3,(H,35,42)(H,36,46)(H,37,44)(H,38,43)(H,39,45)/t23-,26+,27+,29-/m1/s1
InChIKeyZECPAYKOCZVWFE-CHRXXPTBSA-N
XLogP-0.43
TPSA178.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.84
LogP ≤ 5-0.43
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]-1-(2-methoxyethyl)piperidine-4-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]-2-methoxyacetamide
CID 135104765
(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]-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]-3-(3-methoxyphenyl)benzamide
CID 135102038
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]-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]-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-methylimidazo[2,1-e]pyrazole-7-carboxamide
CID 135120879
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
(2S,5R,8R)-2,14-dibenzyl-5-methyl-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
CID 135096211
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404

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-(2-methoxyethyl)piperidine-4-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-(2-methoxyethyl)piperidine-4-carboxamide (CID 135095490) 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-(2-methoxyethyl)piperidine-4-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-(2-methoxyethyl)piperidine-4-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-(2-methoxyethyl)piperidine-4-carboxamide is COCCN1CCC(C(=O)N[C@H]2CCCNC(=O)CN(C)C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC2=O)CC1.
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-(2-methoxyethyl)piperidine-4-carboxamide?
The InChIKey is ZECPAYKOCZVWFE-CHRXXPTBSA-N. The full InChI is InChI=1S/C34H53N7O7/c1-22(2)29-33(46)36-23(3)30(43)38-27(20-24-10-7-6-8-11-24)34(47)40(4)21-28(42)35-15-9-12-26(32(45)39-29)37-31(44)25-13-16-41(17-14-25)18-19-48-5/h6-8,10-11,22-23,25-27,29H,9,12-21H2,1-5H3,(H,35,42)(H,36,46)(H,37,44)(H,38,43)(H,39,45)/t23-,26+,27+,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]-1-(2-methoxyethyl)piperidine-4-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-(2-methoxyethyl)piperidine-4-carboxamide has a molecular weight of 671.84 g/mol, XLogP of -0.43, 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]-1-(2-methoxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 135095490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).