N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]acetamide

C34H40N6O7 — CID 139584656

IUPACN-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O[C@@H]1C
InChIInChI=1S/C34H40N6O7/c1-19-33(45)40-15-9-14-28(40)31(43)39-27(17-23-18-35-25-13-8-7-12-24(23)25)34(46)47-20(2)29(37-21(3)41)32(44)38-26(30(42)36-19)16-22-10-5-4-6-11-22/h4-8,10-13,18-20,26-29,35H,9,14-17H2,1-3H3,(H,36,42)(H,37,41)(H,38,44)(H,39,43)/t19-,20-,26-,27+,28+,29+/m1/s1
InChIKeyIACBOWBNBXRQFN-PKYHHUKHSA-N
MW644.73 g/mol
LogP0.87
Rot. Bonds5

About N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]acetamide

N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]acetamide (PubChem CID 139584656) has the molecular formula C34H40N6O7 and a molecular weight of 644.73 g/mol. Its IUPAC name is N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]acetamide
PubChem CID139584656
Molecular FormulaC34H40N6O7
Molecular Weight644.73 g/mol
Exact Mass644.30
IUPAC NameN-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]acetamide
SMILESCC(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O[C@@H]1C
InChIInChI=1S/C34H40N6O7/c1-19-33(45)40-15-9-14-28(40)31(43)39-27(17-23-18-35-25-13-8-7-12-24(23)25)34(46)47-20(2)29(37-21(3)41)32(44)38-26(30(42)36-19)16-22-10-5-4-6-11-22/h4-8,10-13,18-20,26-29,35H,9,14-17H2,1-3H3,(H,36,42)(H,37,41)(H,38,44)(H,39,43)/t19-,20-,26-,27+,28+,29+/m1/s1
InChIKeyIACBOWBNBXRQFN-PKYHHUKHSA-N
XLogP0.87
TPSA178.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.73
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]acetamide with MolForge

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Related Compounds

N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]butanamide
CID 139586267
N-[(3S,9R,12S,13R,16S,19S,22S)-19-benzyl-9-[(2S)-butan-2-yl]-13-methyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
CID 11028873
9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 75051676
(3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione
CID 139382824
(3S,6R,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 25141118
(3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(naphthalen-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10748217
(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-methyl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 57339805
N-[(3R,6S,9R,15S,18R,21S,24S,25R,28S)-21-benzyl-3-[(4-hydroxyphenyl)methyl]-4,25-dimethyl-6,18-bis(2-methylpropyl)-2,5,8,14,17,20,23,27-octaoxo-15-propan-2-yl-26-oxa-1,4,7,13,16,19,22-heptazatricyclo[26.3.0.09,13]hentriacontan-24-yl]acetamide
CID 162882378
(3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 11262282
N-[15-benzyl-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,11,14,17,21,24,27-octaoxo-9-propan-2-yl-20-oxa-1,7,10,13,16,23,26-heptazatricyclo[26.3.0.03,7]hentriacontan-18-yl]acetamide
CID 162815573
3-[(6S,12S,15S,18R,21S,27R,30S,31R)-30-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-18-benzyl-15,21,24-tris(carboxymethyl)-9-(hydroxymethyl)-3,27-bis(1H-indol-3-ylmethyl)-12,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]propanoic acid
CID 177466770
(3S,6S,12S,15S,21S,24S,27S,30S)-3-benzyl-27-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 24939434

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]acetamide?
The IUPAC name of N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]acetamide (CID 139584656) is N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]acetamide.
What is the SMILES notation for N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]acetamide?
The canonical SMILES for N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]acetamide is CC(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O[C@@H]1C.
What is the InChIKey of N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]acetamide?
The InChIKey is IACBOWBNBXRQFN-PKYHHUKHSA-N. The full InChI is InChI=1S/C34H40N6O7/c1-19-33(45)40-15-9-14-28(40)31(43)39-27(17-23-18-35-25-13-8-7-12-24(23)25)34(46)47-20(2)29(37-21(3)41)32(44)38-26(30(42)36-19)16-22-10-5-4-6-11-22/h4-8,10-13,18-20,26-29,35H,9,14-17H2,1-3H3,(H,36,42)(H,37,41)(H,38,44)(H,39,43)/t19-,20-,26-,27+,28+,29+/m1/s1.
What are the key properties of N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]acetamide?
N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]acetamide has a molecular weight of 644.73 g/mol, XLogP of 0.87, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]acetamide is sourced from PubChem (CID 139584656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).