4-acetamido-N-[2-(methylamino)phenyl]benzamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;3-ethylpentan-2-one;5-phenylpentan-2-one;pyridin-3-ylmethyl N-[[4-[[2-(methylamino)phenyl]carbamoyl]phenyl]methyl]carbamate

C90H116N12O13 — CID 157300858

IUPAC4-acetamido-N-[2-(methylamino)phenyl]benzamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;3-ethylpentan-2-one;5-phenylpentan-2-one;pyridin-3-ylmethyl N-[[4-[[2-(methylamino)phenyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(=O)CCCc1ccccc1.CCC(=O)CCCCC[C@@H]1NC(=O)C(Cc2cn(OC)c3ccccc23)NC(=O)[C@H](C(C)CC)NC(=O)[C@@H]2CCCCN2C1=O.CCC(CC)C(C)=O.CNc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.CNc1ccccc1NC(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C34H49N5O6.C22H22N4O3.C16H17N3O2.C11H14O.C7H14O/c1-5-22(3)30-33(43)36-27(20-23-21-39(45-4)28-17-11-10-15-25(23)28)31(41)35-26(16-9-7-8-14-24(40)6-2)34(44)38-19-13-12-18-29(38)32(42)37-30;1-23-19-6-2-3-7-20(19)26-21(27)18-10-8-16(9-11-18)14-25-22(28)29-15-17-5-4-12-24-13-17;1-11(20)18-13-9-7-12(8-10-13)16(21)19-15-6-4-3-5-14(15)17-2;1-10(12)6-5-9-11-7-3-2-4-8-11;1-4-7(5-2)6(3)8/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,41)(H,36,43)(H,37,42);2-13,23H,14-15H2,1H3,(H,25,28)(H,26,27);3-10,17H,1-2H3,(H,18,20)(H,19,21);2-4,7-8H,5-6,9H2,1H3;7H,4-5H2,1-3H3/t22?,26-,27?,29-,30-;;;;/m0..../s1
InChIKeyBBWPPMJFBHBMFY-ISRODPJHSA-N
MW1573.99 g/mol
LogP14.42
Rot. Bonds30

About 4-acetamido-N-[2-(methylamino)phenyl]benzamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;3-ethylpentan-2-one;5-phenylpentan-2-one;pyridin-3-ylmethyl N-[[4-[[2-(methylamino)phenyl]carbamoyl]phenyl]methyl]carbamate

4-acetamido-N-[2-(methylamino)phenyl]benzamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;3-ethylpentan-2-one;5-phenylpentan-2-one;pyridin-3-ylmethyl N-[[4-[[2-(methylamino)phenyl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 157300858) has the molecular formula C90H116N12O13 and a molecular weight of 1573.99 g/mol. Its IUPAC name is 4-acetamido-N-[2-(methylamino)phenyl]benzamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;3-ethylpentan-2-one;5-phenylpentan-2-one;pyridin-3-ylmethyl N-[[4-[[2-(methylamino)phenyl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name4-acetamido-N-[2-(methylamino)phenyl]benzamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;3-ethylpentan-2-one;5-phenylpentan-2-one;pyridin-3-ylmethyl N-[[4-[[2-(methylamino)phenyl]carbamoyl]phenyl]methyl]carbamate
PubChem CID157300858
Molecular FormulaC90H116N12O13
Molecular Weight1573.99 g/mol
Exact Mass1572.88
IUPAC Name4-acetamido-N-[2-(methylamino)phenyl]benzamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;3-ethylpentan-2-one;5-phenylpentan-2-one;pyridin-3-ylmethyl N-[[4-[[2-(methylamino)phenyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(=O)CCCc1ccccc1.CCC(=O)CCCCC[C@@H]1NC(=O)C(Cc2cn(OC)c3ccccc23)NC(=O)[C@H](C(C)CC)NC(=O)[C@@H]2CCCCN2C1=O.CCC(CC)C(C)=O.CNc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.CNc1ccccc1NC(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C34H49N5O6.C22H22N4O3.C16H17N3O2.C11H14O.C7H14O/c1-5-22(3)30-33(43)36-27(20-23-21-39(45-4)28-17-11-10-15-25(23)28)31(41)35-26(16-9-7-8-14-24(40)6-2)34(44)38-19-13-12-18-29(38)32(42)37-30;1-23-19-6-2-3-7-20(19)26-21(27)18-10-8-16(9-11-18)14-25-22(28)29-15-17-5-4-12-24-13-17;1-11(20)18-13-9-7-12(8-10-13)16(21)19-15-6-4-3-5-14(15)17-2;1-10(12)6-5-9-11-7-3-2-4-8-11;1-4-7(5-2)6(3)8/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,41)(H,36,43)(H,37,42);2-13,23H,14-15H2,1H3,(H,25,28)(H,26,27);3-10,17H,1-2H3,(H,18,20)(H,19,21);2-4,7-8H,5-6,9H2,1H3;7H,4-5H2,1-3H3/t22?,26-,27?,29-,30-;;;;/m0..../s1
InChIKeyBBWPPMJFBHBMFY-ISRODPJHSA-N
XLogP14.42
TPSA335.56 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001573.99
LogP ≤ 514.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-acetamido-N-[2-(methylamino)phenyl]benzamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;3-ethylpentan-2-one;5-phenylpentan-2-one;pyridin-3-ylmethyl N-[[4-[[2-(methylamino)phenyl]carbamoyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

(3S,6R,9R,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 164619879
(3S,6S,9S,12S)-9-butan-2-yl-6-[(1-hydroxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 70316422
methyl 6-[(3S,6S,9S)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate
CID 59061149
(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-[(1-methoxyindol-3-yl)methyl]-6-(6-oxooctyl)-5,8-bis(sulfanylidene)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,11-dione
CID 102015419
(3S,6S,9S,12R)-3-butan-2-yl-9-(6,7-dioxooctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(5,6-dioxooctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 158844826
(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 59061091
S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate
CID 101068917
dipotassium;(E)-5-[4-(benzylamino)phenyl]-N-methoxypent-2-en-4-ynamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;(1R,7E,16Z,20S)-7-ethylidene-4,20-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,19-triazabicyclo[8.7.5]docos-16-ene-3,6,9,18,21-pentone;3-ethylpentan-2-one;hydride;(E)-3-[4-(2-hydroxyacetyl)phenyl]-N-methoxyprop-2-enamide;5-phenylpentan-2-one;potassiopotassium;fluoride
CID 159924479
(3S,6S,9S,12R)-3-butan-2-yl-6-[[1-(hydroxymethyl)indol-3-yl]methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 59061125
(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-[(Z)-6-trimethylsilyloxyoct-6-enyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 59061060
3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1-propyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 70273063
4-[[3-[[(3S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-6-yl]methyl]indol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide;nonan-3-one
CID 158488032

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-(methylamino)phenyl]benzamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;3-ethylpentan-2-one;5-phenylpentan-2-one;pyridin-3-ylmethyl N-[[4-[[2-(methylamino)phenyl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of 4-acetamido-N-[2-(methylamino)phenyl]benzamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;3-ethylpentan-2-one;5-phenylpentan-2-one;pyridin-3-ylmethyl N-[[4-[[2-(methylamino)phenyl]carbamoyl]phenyl]methyl]carbamate (CID 157300858) is 4-acetamido-N-[2-(methylamino)phenyl]benzamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;3-ethylpentan-2-one;5-phenylpentan-2-one;pyridin-3-ylmethyl N-[[4-[[2-(methylamino)phenyl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for 4-acetamido-N-[2-(methylamino)phenyl]benzamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;3-ethylpentan-2-one;5-phenylpentan-2-one;pyridin-3-ylmethyl N-[[4-[[2-(methylamino)phenyl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for 4-acetamido-N-[2-(methylamino)phenyl]benzamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;3-ethylpentan-2-one;5-phenylpentan-2-one;pyridin-3-ylmethyl N-[[4-[[2-(methylamino)phenyl]carbamoyl]phenyl]methyl]carbamate is CC(=O)CCCc1ccccc1.CCC(=O)CCCCC[C@@H]1NC(=O)C(Cc2cn(OC)c3ccccc23)NC(=O)[C@H](C(C)CC)NC(=O)[C@@H]2CCCCN2C1=O.CCC(CC)C(C)=O.CNc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.CNc1ccccc1NC(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of 4-acetamido-N-[2-(methylamino)phenyl]benzamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;3-ethylpentan-2-one;5-phenylpentan-2-one;pyridin-3-ylmethyl N-[[4-[[2-(methylamino)phenyl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is BBWPPMJFBHBMFY-ISRODPJHSA-N. The full InChI is InChI=1S/C34H49N5O6.C22H22N4O3.C16H17N3O2.C11H14O.C7H14O/c1-5-22(3)30-33(43)36-27(20-23-21-39(45-4)28-17-11-10-15-25(23)28)31(41)35-26(16-9-7-8-14-24(40)6-2)34(44)38-19-13-12-18-29(38)32(42)37-30;1-23-19-6-2-3-7-20(19)26-21(27)18-10-8-16(9-11-18)14-25-22(28)29-15-17-5-4-12-24-13-17;1-11(20)18-13-9-7-12(8-10-13)16(21)19-15-6-4-3-5-14(15)17-2;1-10(12)6-5-9-11-7-3-2-4-8-11;1-4-7(5-2)6(3)8/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,41)(H,36,43)(H,37,42);2-13,23H,14-15H2,1H3,(H,25,28)(H,26,27);3-10,17H,1-2H3,(H,18,20)(H,19,21);2-4,7-8H,5-6,9H2,1H3;7H,4-5H2,1-3H3/t22?,26-,27?,29-,30-;;;;/m0..../s1.
What are the key properties of 4-acetamido-N-[2-(methylamino)phenyl]benzamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;3-ethylpentan-2-one;5-phenylpentan-2-one;pyridin-3-ylmethyl N-[[4-[[2-(methylamino)phenyl]carbamoyl]phenyl]methyl]carbamate?
4-acetamido-N-[2-(methylamino)phenyl]benzamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;3-ethylpentan-2-one;5-phenylpentan-2-one;pyridin-3-ylmethyl N-[[4-[[2-(methylamino)phenyl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 1573.99 g/mol, XLogP of 14.42, 30 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-(methylamino)phenyl]benzamide;(3S,9S,12S)-9-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone;3-ethylpentan-2-one;5-phenylpentan-2-one;pyridin-3-ylmethyl N-[[4-[[2-(methylamino)phenyl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 157300858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).