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

C33H39ClFN5O4 — CID 135093873

IUPAC5-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
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@H](NC(=O)c3cc(Cl)ccc3F)C[C@H]2C(=O)N1
InChIInChI=1S/C33H39ClFN5O4/c1-18(2)26-11-8-19(3)12-30(41)38-28(13-20-16-36-27-7-5-4-6-23(20)27)33(44)40-17-22(15-29(40)32(43)39-26)37-31(42)24-14-21(34)9-10-25(24)35/h4-7,9-10,14,16,18-19,22,26,28-29,36H,8,11-13,15,17H2,1-3H3,(H,37,42)(H,38,41)(H,39,43)/t19-,22-,26+,28-,29+/m1/s1
InChIKeyXIYGZKRJTXLHRO-NWNGACHMSA-N
MW624.16 g/mol
LogP4.35
Rot. Bonds5

About 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

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 (PubChem CID 135093873) has the molecular formula C33H39ClFN5O4 and a molecular weight of 624.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID135093873
Molecular FormulaC33H39ClFN5O4
Molecular Weight624.16 g/mol
Exact Mass623.27
IUPAC Name5-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
SMILESCC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@H](NC(=O)c3cc(Cl)ccc3F)C[C@H]2C(=O)N1
InChIInChI=1S/C33H39ClFN5O4/c1-18(2)26-11-8-19(3)12-30(41)38-28(13-20-16-36-27-7-5-4-6-23(20)27)33(44)40-17-22(15-29(40)32(43)39-26)37-31(42)24-14-21(34)9-10-25(24)35/h4-7,9-10,14,16,18-19,22,26,28-29,36H,8,11-13,15,17H2,1-3H3,(H,37,42)(H,38,41)(H,39,43)/t19-,22-,26+,28-,29+/m1/s1
InChIKeyXIYGZKRJTXLHRO-NWNGACHMSA-N
XLogP4.35
TPSA123.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.16
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
(3S,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56857940
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
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,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
(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
(3S,6R,9S,12S,15S,18R,20R)-3,9-dibenzyl-20-hydroxy-6-(1H-indol-3-ylmethyl)-12,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 175738863
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
(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
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-chlorobenzamide
CID 56859099

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@H](NC(=O)c3cc(Cl)ccc3F)C[C@H]2C(=O)N1.
What is the InChIKey of 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?
The InChIKey is XIYGZKRJTXLHRO-NWNGACHMSA-N. The full InChI is InChI=1S/C33H39ClFN5O4/c1-18(2)26-11-8-19(3)12-30(41)38-28(13-20-16-36-27-7-5-4-6-23(20)27)33(44)40-17-22(15-29(40)32(43)39-26)37-31(42)24-14-21(34)9-10-25(24)35/h4-7,9-10,14,16,18-19,22,26,28-29,36H,8,11-13,15,17H2,1-3H3,(H,37,42)(H,38,41)(H,39,43)/t19-,22-,26+,28-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 624.16 g/mol, XLogP of 4.35, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135093873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).