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

C40H48N8O7 — CID 135090072

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]-2-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCOc1ccc2cc1OCC(=O)NCCC[C@H](NC(=O)c1ccccc1-c1ncn[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NCCC2
InChIInChI=1S/C40H48N8O7/c1-25(2)35-40(53)42-20-9-13-27-17-18-32(54-3)33(22-27)55-23-34(49)41-19-10-16-30(38(51)46-31(39(52)47-35)21-26-11-5-4-6-12-26)45-37(50)29-15-8-7-14-28(29)36-43-24-44-48-36/h4-8,11-12,14-15,17-18,22,24-25,30-31,35H,9-10,13,16,19-21,23H2,1-3H3,(H,41,49)(H,42,53)(H,45,50)(H,46,51)(H,47,52)(H,43,44,48)/t30-,31-,35+/m0/s1
InChIKeyCPTSCHSCNMOIKU-HGSAKIFSSA-N
MW752.87 g/mol
LogP2.48
Rot. Bonds7

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]-2-(1H-1,2,4-triazol-5-yl)benzamide

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 (PubChem CID 135090072) has the molecular formula C40H48N8O7 and a molecular weight of 752.87 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]-2-(1H-1,2,4-triazol-5-yl)benzamide.

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]-2-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID135090072
Molecular FormulaC40H48N8O7
Molecular Weight752.87 g/mol
Exact Mass752.36
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]-2-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCOc1ccc2cc1OCC(=O)NCCC[C@H](NC(=O)c1ccccc1-c1ncn[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NCCC2
InChIInChI=1S/C40H48N8O7/c1-25(2)35-40(53)42-20-9-13-27-17-18-32(54-3)33(22-27)55-23-34(49)41-19-10-16-30(38(51)46-31(39(52)47-35)21-26-11-5-4-6-12-26)45-37(50)29-15-8-7-14-28(29)36-43-24-44-48-36/h4-8,11-12,14-15,17-18,22,24-25,30-31,35H,9-10,13,16,19-21,23H2,1-3H3,(H,41,49)(H,42,53)(H,45,50)(H,46,51)(H,47,52)(H,43,44,48)/t30-,31-,35+/m0/s1
InChIKeyCPTSCHSCNMOIKU-HGSAKIFSSA-N
XLogP2.48
TPSA205.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.87
LogP ≤ 52.48
H-Bond Donors ≤ 56
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]-2-(1H-1,2,4-triazol-5-yl)benzamide 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]-3-methylimidazole-4-carboxamide
CID 135118151
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
(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-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-chloro-2-methoxybenzamide
CID 135112854
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]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
CID 135120879
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
N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide
CID 169415815
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

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]-2-(1H-1,2,4-triazol-5-yl)benzamide?
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]-2-(1H-1,2,4-triazol-5-yl)benzamide (CID 135090072) 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]-2-(1H-1,2,4-triazol-5-yl)benzamide.
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]-2-(1H-1,2,4-triazol-5-yl)benzamide?
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]-2-(1H-1,2,4-triazol-5-yl)benzamide is COc1ccc2cc1OCC(=O)NCCC[C@H](NC(=O)c1ccccc1-c1ncn[nH]1)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]-2-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is CPTSCHSCNMOIKU-HGSAKIFSSA-N. The full InChI is InChI=1S/C40H48N8O7/c1-25(2)35-40(53)42-20-9-13-27-17-18-32(54-3)33(22-27)55-23-34(49)41-19-10-16-30(38(51)46-31(39(52)47-35)21-26-11-5-4-6-12-26)45-37(50)29-15-8-7-14-28(29)36-43-24-44-48-36/h4-8,11-12,14-15,17-18,22,24-25,30-31,35H,9-10,13,16,19-21,23H2,1-3H3,(H,41,49)(H,42,53)(H,45,50)(H,46,51)(H,47,52)(H,43,44,48)/t30-,31-,35+/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]-2-(1H-1,2,4-triazol-5-yl)benzamide?
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 has a molecular weight of 752.87 g/mol, XLogP of 2.48, 7 rotatable bonds, 6 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]-2-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 135090072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).