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

C37H47N7O7 — CID 131923915

IUPACN-[(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
SMILESCc1[nH]c2c(C(=O)N[C@H]3C[C@H]4C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc5ccccc5)C(=O)N4C3)cccc2c1C
InChIInChI=1S/C37H47N7O7/c1-20(2)14-27-34(48)41-28(15-23-10-7-6-8-11-23)37(51)44-17-24(39-33(47)26-13-9-12-25-21(3)22(4)38-32(25)26)16-30(44)35(49)42-29(19-45)36(50)43(5)18-31(46)40-27/h6-13,20,24,27-30,38,45H,14-19H2,1-5H3,(H,39,47)(H,40,46)(H,41,48)(H,42,49)/t24-,27-,28-,29-,30-/m0/s1
InChIKeyHRQPAJVMZLCFEH-QALZTRBASA-N
MW701.83 g/mol
LogP0.69
Rot. Bonds7

About 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

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 (PubChem CID 131923915) has the molecular formula C37H47N7O7 and a molecular weight of 701.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID131923915
Molecular FormulaC37H47N7O7
Molecular Weight701.83 g/mol
Exact Mass701.35
IUPAC NameN-[(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
SMILESCc1[nH]c2c(C(=O)N[C@H]3C[C@H]4C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc5ccccc5)C(=O)N4C3)cccc2c1C
InChIInChI=1S/C37H47N7O7/c1-20(2)14-27-34(48)41-28(15-23-10-7-6-8-11-23)37(51)44-17-24(39-33(47)26-13-9-12-25-21(3)22(4)38-32(25)26)16-30(44)35(49)42-29(19-45)36(50)43(5)18-31(46)40-27/h6-13,20,24,27-30,38,45H,14-19H2,1-5H3,(H,39,47)(H,40,46)(H,41,48)(H,42,49)/t24-,27-,28-,29-,30-/m0/s1
InChIKeyHRQPAJVMZLCFEH-QALZTRBASA-N
XLogP0.69
TPSA193.04 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 50.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[(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
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,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 56860062
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-[(3S,6S,10S,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]-3-methylsulfonylbenzamide
CID 131890637
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-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methylbenzamide
CID 56858419
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56860437
N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,3-difluorobenzamide
CID 56855636
N-[(3R,6S,10R,13S,16S,18S)-3-(hydroxymethyl)-13-methyl-6-(2-methylpropyl)-2,5,8,12,15-pentaoxo-10-phenyl-1,4,7,11,14-pentazabicyclo[14.3.0]nonadecan-18-yl]cyclopentanecarboxamide
CID 131911561
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c2c(C(=O)N[C@H]3C[C@H]4C(=O)N[C@@H](CO)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc5ccccc5)C(=O)N4C3)cccc2c1C.
What is the InChIKey of 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?
The InChIKey is HRQPAJVMZLCFEH-QALZTRBASA-N. The full InChI is InChI=1S/C37H47N7O7/c1-20(2)14-27-34(48)41-28(15-23-10-7-6-8-11-23)37(51)44-17-24(39-33(47)26-13-9-12-25-21(3)22(4)38-32(25)26)16-30(44)35(49)42-29(19-45)36(50)43(5)18-31(46)40-27/h6-13,20,24,27-30,38,45H,14-19H2,1-5H3,(H,39,47)(H,40,46)(H,41,48)(H,42,49)/t24-,27-,28-,29-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 701.83 g/mol, XLogP of 0.69, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131923915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).