N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide

C34H48N8O7 — CID 131945837

IUPACN-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide
SMILESCC(C)Cc1cc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N3C2)n(C)n1
InChIInChI=1S/C34H48N8O7/c1-19(2)12-22-14-26(41(6)39-22)30(45)35-23-15-27-31(46)37-25(18-43)33(48)40(5)17-28(44)38-29(20(3)4)32(47)36-24(34(49)42(27)16-23)13-21-10-8-7-9-11-21/h7-11,14,19-20,23-25,27,29,43H,12-13,15-18H2,1-6H3,(H,35,45)(H,36,47)(H,37,46)(H,38,44)/t23-,24-,25-,27-,29+/m0/s1
InChIKeyVNJZJDBAFZMVGK-YVYWWIFKSA-N
MW680.81 g/mol
LogP-0.86
Rot. Bonds8

About N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide

N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide (PubChem CID 131945837) has the molecular formula C34H48N8O7 and a molecular weight of 680.81 g/mol. Its IUPAC name is N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide
PubChem CID131945837
Molecular FormulaC34H48N8O7
Molecular Weight680.81 g/mol
Exact Mass680.36
IUPAC NameN-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide
SMILESCC(C)Cc1cc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N3C2)n(C)n1
InChIInChI=1S/C34H48N8O7/c1-19(2)12-22-14-26(41(6)39-22)30(45)35-23-15-27-31(46)37-25(18-43)33(48)40(5)17-28(44)38-29(20(3)4)32(47)36-24(34(49)42(27)16-23)13-21-10-8-7-9-11-21/h7-11,14,19-20,23-25,27,29,43H,12-13,15-18H2,1-6H3,(H,35,45)(H,36,47)(H,37,46)(H,38,44)/t23-,24-,25-,27-,29+/m0/s1
InChIKeyVNJZJDBAFZMVGK-YVYWWIFKSA-N
XLogP-0.86
TPSA195.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.81
LogP ≤ 5-0.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide with MolForge

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Related Compounds

N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 131930259
N-[(3S,6S,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-6-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 131923915
N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,4-dichlorobenzamide
CID 126461522
N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-4-methylbenzamide
CID 56859173
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 56855711
N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 126460692
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-chlorobenzamide
CID 56854981
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-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56918775
benzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 56858009
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-[(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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide (CID 131945837) is N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide is CC(C)Cc1cc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc4ccccc4)C(=O)N3C2)n(C)n1.
What is the InChIKey of N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide?
The InChIKey is VNJZJDBAFZMVGK-YVYWWIFKSA-N. The full InChI is InChI=1S/C34H48N8O7/c1-19(2)12-22-14-26(41(6)39-22)30(45)35-23-15-27-31(46)37-25(18-43)33(48)40(5)17-28(44)38-29(20(3)4)32(47)36-24(34(49)42(27)16-23)13-21-10-8-7-9-11-21/h7-11,14,19-20,23-25,27,29,43H,12-13,15-18H2,1-6H3,(H,35,45)(H,36,47)(H,37,46)(H,38,44)/t23-,24-,25-,27-,29+/m0/s1.
What are the key properties of N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide?
N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide has a molecular weight of 680.81 g/mol, XLogP of -0.86, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R,12S,15S,17S)-3-benzyl-12-(hydroxymethyl)-10-methyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-17-yl]-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxamide is sourced from PubChem (CID 131945837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).