N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide

C33H42N6O4S — CID 135109588

IUPACN-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N[C@@H]1C[C@H]2C(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N2C1
InChIInChI=1S/C33H42N6O4S/c1-19(2)25-12-11-20(3)14-29(40)37-27(15-21-17-35-26-10-6-5-8-23(21)26)33(43)39-18-22(16-28(39)31(42)38-25)36-30(41)24-9-7-13-34-32(24)44-4/h5-10,13,17,19-20,22,25,27-28,35H,11-12,14-16,18H2,1-4H3,(H,36,41)(H,37,40)(H,38,42)/t20-,22-,25+,27-,28+/m1/s1
InChIKeyVXNLCPZQNFCDOF-YTMGIYEPSA-N
MW618.80 g/mol
LogP3.67
Rot. Bonds6

About N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide

N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 135109588) has the molecular formula C33H42N6O4S and a molecular weight of 618.80 g/mol. Its IUPAC name is N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID135109588
Molecular FormulaC33H42N6O4S
Molecular Weight618.80 g/mol
Exact Mass618.30
IUPAC NameN-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N[C@@H]1C[C@H]2C(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N2C1
InChIInChI=1S/C33H42N6O4S/c1-19(2)25-12-11-20(3)14-29(40)37-27(15-21-17-35-26-10-6-5-8-23(21)26)33(43)39-18-22(16-28(39)31(42)38-25)36-30(41)24-9-7-13-34-32(24)44-4/h5-10,13,17,19-20,22,25,27-28,35H,11-12,14-16,18H2,1-4H3,(H,36,41)(H,37,40)(H,38,42)/t20-,22-,25+,27-,28+/m1/s1
InChIKeyVXNLCPZQNFCDOF-YTMGIYEPSA-N
XLogP3.67
TPSA136.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.80
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide with MolForge

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Related Compounds

5-chloro-2-fluoro-N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]benzamide
CID 135093873
N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56858510
N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide
CID 56857647
N-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 7051137
(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-7-(quinolin-8-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56859835
2-amino-N-[(3S,6R,9S,12R,14R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-14-yl]acetamide
CID 153475179
(3S,6S,9S,12R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 157079978
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
(3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 147053500
N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]quinoline-3-carboxamide
CID 135112102
2-hydroxy-N-[3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-phenylacetamide
CID 3854322
N-[(8S,12R,15S,18S,20R)-8-[(4-hydroxyphenyl)methyl]-12-methyl-2,7,10,17-tetraoxo-15-propan-2-yl-1,6,9,16-tetrazabicyclo[16.3.0]henicosan-20-yl]pyrazine-2-carboxamide
CID 135109792

Frequently Asked Questions

What is the IUPAC name of N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide (CID 135109588) is N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)N[C@@H]1C[C@H]2C(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N2C1.
What is the InChIKey of N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is VXNLCPZQNFCDOF-YTMGIYEPSA-N. The full InChI is InChI=1S/C33H42N6O4S/c1-19(2)25-12-11-20(3)14-29(40)37-27(15-21-17-35-26-10-6-5-8-23(21)26)33(43)39-18-22(16-28(39)31(42)38-25)36-30(41)24-9-7-13-34-32(24)44-4/h5-10,13,17,19-20,22,25,27-28,35H,11-12,14-16,18H2,1-4H3,(H,36,41)(H,37,40)(H,38,42)/t20-,22-,25+,27-,28+/m1/s1.
What are the key properties of N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide?
N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 618.80 g/mol, XLogP of 3.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 135109588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).