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

C36H47N7O7 — CID 135118151

IUPACN-[(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
SMILESCOc1ccc2cc1OCC(=O)NCCC[C@H](NC(=O)c1cncn1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NCCC2
InChIInChI=1S/C36H47N7O7/c1-23(2)32-36(48)39-17-8-12-25-14-15-29(49-4)30(19-25)50-21-31(44)38-16-9-13-26(40-35(47)28-20-37-22-43(28)3)33(45)41-27(34(46)42-32)18-24-10-6-5-7-11-24/h5-7,10-11,14-15,19-20,22-23,26-27,32H,8-9,12-13,16-18,21H2,1-4H3,(H,38,44)(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t26-,27-,32+/m0/s1
InChIKeyOMODICISHXJNAK-KWHBQZNLSA-N
MW689.81 g/mol
LogP1.43
Rot. Bonds6

About 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

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 (PubChem CID 135118151) has the molecular formula C36H47N7O7 and a molecular weight of 689.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID135118151
Molecular FormulaC36H47N7O7
Molecular Weight689.81 g/mol
Exact Mass689.35
IUPAC NameN-[(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
SMILESCOc1ccc2cc1OCC(=O)NCCC[C@H](NC(=O)c1cncn1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NCCC2
InChIInChI=1S/C36H47N7O7/c1-23(2)32-36(48)39-17-8-12-25-14-15-29(49-4)30(19-25)50-21-31(44)38-16-9-13-26(40-35(47)28-20-37-22-43(28)3)33(45)41-27(34(46)42-32)18-24-10-6-5-7-11-24/h5-7,10-11,14-15,19-20,22-23,26-27,32H,8-9,12-13,16-18,21H2,1-4H3,(H,38,44)(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t26-,27-,32+/m0/s1
InChIKeyOMODICISHXJNAK-KWHBQZNLSA-N
XLogP1.43
TPSA181.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.81
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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]-2-methylsulfanylpyrimidine-5-carboxamide
CID 135117529
(2R)-2-amino-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]propanamide;hydrochloride
CID 171149441
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]-2-(1H-1,2,4-triazol-5-yl)benzamide
CID 135090072
(3S)-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]piperidine-3-carboxamide
CID 135091929
1-[2-[[(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]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 135108197
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,10S,12S,15S,18S)-6-benzyl-15-[(1R)-1-hydroxyethyl]-18-methyl-4,7,13,16,19-pentaoxo-2-oxa-5,8,14,17,20-pentazatricyclo[21.2.2.08,12]heptacosa-1(26),23(27),24-trien-10-yl]-3-methylimidazole-4-carboxamide
CID 131946149
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]-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-chloropyridine-4-carboxamide
CID 135108541
(8S,15S)-15-benzyl-8-[(2S)-butan-2-yl]-21-methoxy-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone
CID 138807714
N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide
CID 169419422

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2cc1OCC(=O)NCCC[C@H](NC(=O)c1cncn1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NCCC2.
What is the InChIKey of 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?
The InChIKey is OMODICISHXJNAK-KWHBQZNLSA-N. The full InChI is InChI=1S/C36H47N7O7/c1-23(2)32-36(48)39-17-8-12-25-14-15-29(49-4)30(19-25)50-21-31(44)38-16-9-13-26(40-35(47)28-20-37-22-43(28)3)33(45)41-27(34(46)42-32)18-24-10-6-5-7-11-24/h5-7,10-11,14-15,19-20,22-23,26-27,32H,8-9,12-13,16-18,21H2,1-4H3,(H,38,44)(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t26-,27-,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 689.81 g/mol, XLogP of 1.43, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135118151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).