2-[[(1S,4S,5S,6R,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide

C44H55N5O6 — CID 163063913

IUPAC2-[[(1S,4S,5S,6R,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCC1=C[C@@H]2/C=C(/C)CC[C@@H](O)[C@@H](O)[C@@H](Nc3ccccc3C(=O)N[C@H](C)C(=O)N/C=C/c3c[nH]c4ccccc34)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C44H55N5O6/c1-24(2)19-35-39-27(5)26(4)21-30-20-25(3)15-16-37(50)40(52)36(22-38(51)44(30,39)43(55)49-35)48-34-14-10-8-12-32(34)42(54)47-28(6)41(53)45-18-17-29-23-46-33-13-9-7-11-31(29)33/h7-14,17-18,20-21,23-24,27-28,30,35-37,39-40,46,48,50,52H,15-16,19,22H2,1-6H3,(H,45,53)(H,47,54)(H,49,55)/b18-17+,25-20-/t27-,28-,30+,35+,36+,37-,39+,40+,44-/m1/s1
InChIKeyKEELNIMPYFTRIJ-QDYLCODGSA-N
MW749.95 g/mol
LogP5.63
Rot. Bonds9

About 2-[[(1S,4S,5S,6R,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide

2-[[(1S,4S,5S,6R,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 163063913) has the molecular formula C44H55N5O6 and a molecular weight of 749.95 g/mol. Its IUPAC name is 2-[[(1S,4S,5S,6R,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-[[(1S,4S,5S,6R,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide
PubChem CID163063913
Molecular FormulaC44H55N5O6
Molecular Weight749.95 g/mol
Exact Mass749.42
IUPAC Name2-[[(1S,4S,5S,6R,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide
SMILESCC1=C[C@@H]2/C=C(/C)CC[C@@H](O)[C@@H](O)[C@@H](Nc3ccccc3C(=O)N[C@H](C)C(=O)N/C=C/c3c[nH]c4ccccc34)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C44H55N5O6/c1-24(2)19-35-39-27(5)26(4)21-30-20-25(3)15-16-37(50)40(52)36(22-38(51)44(30,39)43(55)49-35)48-34-14-10-8-12-32(34)42(54)47-28(6)41(53)45-18-17-29-23-46-33-13-9-7-11-31(29)33/h7-14,17-18,20-21,23-24,27-28,30,35-37,39-40,46,48,50,52H,15-16,19,22H2,1-6H3,(H,45,53)(H,47,54)(H,49,55)/b18-17+,25-20-/t27-,28-,30+,35+,36+,37-,39+,40+,44-/m1/s1
InChIKeyKEELNIMPYFTRIJ-QDYLCODGSA-N
XLogP5.63
TPSA172.65 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.95
LogP ≤ 55.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(1S,4S,5S,6R,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

(1R,4S,5R,6R,9Z,11R,14R,15S,16S)-4,5,6-trihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
CID 162906132
(1S,3R,6R,9E,11S,14S,15R,16S)-3,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
CID 169492094
(1S,3E,9E,11S,14S,15R,16S)-5-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 10762685
[(1R,2S,4S,7S,8R,9S,12S,13E,17R,19S,20S)-22,23-diacetyloxy-17-hydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-3,5,18-trioxo-27-oxa-6-azahexacyclo[18.6.1.02,19.04,8.04,12.021,26]heptacosa-10,13,21,23,25-pentaen-24-yl] acetate
CID 154709434
(4E)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
CID 15966639
(1S,4Z,6S,7R,10Z,12R,15R,16R,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
CID 162855016
(1S,6R,9E,11S,14S,15R,16S)-6-hydroxy-13,14-dimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
CID 163107080
5-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,6,20-trione
CID 163063272
N-[2-(1H-indol-3-yl)ethenyl]-2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetamide
CID 57148001
(1S,2R,3R,6S,7R,8S,11S,14S,15R,16R)-16-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione
CID 56838930
(1R,7E,9S,11E,13R,14S,16S,17R,18S)-14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,20-dione
CID 46886856
2-amino-N-[2-[2-(1H-indol-3-yl)ethenylamino]-2-oxoethyl]benzamide
CID 85146314

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4S,5S,6R,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-[[(1S,4S,5S,6R,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide (CID 163063913) is 2-[[(1S,4S,5S,6R,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-[[(1S,4S,5S,6R,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-[[(1S,4S,5S,6R,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide is CC1=C[C@@H]2/C=C(/C)CC[C@@H](O)[C@@H](O)[C@@H](Nc3ccccc3C(=O)N[C@H](C)C(=O)N/C=C/c3c[nH]c4ccccc34)CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C.
What is the InChIKey of 2-[[(1S,4S,5S,6R,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is KEELNIMPYFTRIJ-QDYLCODGSA-N. The full InChI is InChI=1S/C44H55N5O6/c1-24(2)19-35-39-27(5)26(4)21-30-20-25(3)15-16-37(50)40(52)36(22-38(51)44(30,39)43(55)49-35)48-34-14-10-8-12-32(34)42(54)47-28(6)41(53)45-18-17-29-23-46-33-13-9-7-11-31(29)33/h7-14,17-18,20-21,23-24,27-28,30,35-37,39-40,46,48,50,52H,15-16,19,22H2,1-6H3,(H,45,53)(H,47,54)(H,49,55)/b18-17+,25-20-/t27-,28-,30+,35+,36+,37-,39+,40+,44-/m1/s1.
What are the key properties of 2-[[(1S,4S,5S,6R,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide?
2-[[(1S,4S,5S,6R,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 749.95 g/mol, XLogP of 5.63, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4S,5S,6R,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-4-yl]amino]-N-[(2R)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 163063913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).