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]-4-(tetrazol-1-ylmethyl)benzamide

C37H48N10O7 — CID 135115413

IUPACN-[(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]-4-(tetrazol-1-ylmethyl)benzamide
SMILESCC[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(Cn3cnnn3)cc2)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C37H48N10O7/c1-3-27-33(50)43-31(23(2)48)36(53)42-29(20-24-10-5-4-6-11-24)37(54)47-19-9-13-30(47)35(52)38-18-8-7-12-28(34(51)40-27)41-32(49)26-16-14-25(15-17-26)21-46-22-39-44-45-46/h4-6,10-11,14-17,22-23,27-31,48H,3,7-9,12-13,18-21H2,1-2H3,(H,38,52)(H,40,51)(H,41,49)(H,42,53)(H,43,50)/t23-,27+,28+,29-,30+,31+/m1/s1
InChIKeyHUXWVXKTIVMAKE-VPESPYTFSA-N
MW744.85 g/mol
LogP-0.40
Rot. Bonds8

About 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]-4-(tetrazol-1-ylmethyl)benzamide

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]-4-(tetrazol-1-ylmethyl)benzamide (PubChem CID 135115413) has the molecular formula C37H48N10O7 and a molecular weight of 744.85 g/mol. Its IUPAC name is 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]-4-(tetrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(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]-4-(tetrazol-1-ylmethyl)benzamide
PubChem CID135115413
Molecular FormulaC37H48N10O7
Molecular Weight744.85 g/mol
Exact Mass744.37
IUPAC NameN-[(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]-4-(tetrazol-1-ylmethyl)benzamide
SMILESCC[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(Cn3cnnn3)cc2)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C37H48N10O7/c1-3-27-33(50)43-31(23(2)48)36(53)42-29(20-24-10-5-4-6-11-24)37(54)47-19-9-13-30(47)35(52)38-18-8-7-12-28(34(51)40-27)41-32(49)26-16-14-25(15-17-26)21-46-22-39-44-45-46/h4-6,10-11,14-17,22-23,27-31,48H,3,7-9,12-13,18-21H2,1-2H3,(H,38,52)(H,40,51)(H,41,49)(H,42,53)(H,43,50)/t23-,27+,28+,29-,30+,31+/m1/s1
InChIKeyHUXWVXKTIVMAKE-VPESPYTFSA-N
XLogP-0.40
TPSA229.64 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 5-0.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 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]-4-(tetrazol-1-ylmethyl)benzamide with MolForge

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Related Compounds

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]-4-[(2-fluorophenyl)methoxy]benzamide
CID 135117076
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]-1-methylindazole-3-carboxamide
CID 135098510
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]-1-ethyl-3-(2-methylpropyl)pyrazole-5-carboxamide
CID 135102229
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]-3,4-dihydro-2H-chromene-6-carboxamide
CID 135118702
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-(2-chlorophenyl)furan-2-carboxamide
CID 135112904
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
2-(1,3-benzodioxol-5-yl)-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]acetamide
CID 135115542
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]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 135098569
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]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 135116277
3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-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]propanamide
CID 135113411
(2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10815848
(2S)-2-amino-N-[(3S,6R,12S,18S,21R,27S)-21-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,18-dibenzyl-2,5,11,17,20,26-hexaoxo-1,4,10,16,19,25-hexazatricyclo[25.3.0.012,16]triacontan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10581932

Frequently Asked Questions

What is the IUPAC name of 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]-4-(tetrazol-1-ylmethyl)benzamide?
The IUPAC name of 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]-4-(tetrazol-1-ylmethyl)benzamide (CID 135115413) is 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]-4-(tetrazol-1-ylmethyl)benzamide.
What is the SMILES notation for 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]-4-(tetrazol-1-ylmethyl)benzamide?
The canonical SMILES for 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]-4-(tetrazol-1-ylmethyl)benzamide is CC[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(Cn3cnnn3)cc2)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of 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]-4-(tetrazol-1-ylmethyl)benzamide?
The InChIKey is HUXWVXKTIVMAKE-VPESPYTFSA-N. The full InChI is InChI=1S/C37H48N10O7/c1-3-27-33(50)43-31(23(2)48)36(53)42-29(20-24-10-5-4-6-11-24)37(54)47-19-9-13-30(47)35(52)38-18-8-7-12-28(34(51)40-27)41-32(49)26-16-14-25(15-17-26)21-46-22-39-44-45-46/h4-6,10-11,14-17,22-23,27-31,48H,3,7-9,12-13,18-21H2,1-2H3,(H,38,52)(H,40,51)(H,41,49)(H,42,53)(H,43,50)/t23-,27+,28+,29-,30+,31+/m1/s1.
What are the key properties of 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]-4-(tetrazol-1-ylmethyl)benzamide?
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]-4-(tetrazol-1-ylmethyl)benzamide has a molecular weight of 744.85 g/mol, XLogP of -0.40, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-4-(tetrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 135115413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).