acetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate

C57H65Cl2N9O9 — CID 157465633

IUPACacetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate
SMILESCC(=O)O.CNC(=O)[C@H](Cc1ccc(-c2nc3ccccc3[nH]2)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.Nc1ccccc1N.[H]/N=C(\OC)c1ccc(C[C@H](NC(=O)c2ccc(OC(C)C)c(Cl)c2)C(=O)NC)cc1
InChIInChI=1S/C27H27ClN4O3.C22H26ClN3O4.C6H8N2.C2H4O2/c1-16(2)35-24-13-12-19(15-20(24)28)26(33)32-23(27(34)29-3)14-17-8-10-18(11-9-17)25-30-21-6-4-5-7-22(21)31-25;1-13(2)30-19-10-9-16(12-17(19)23)21(27)26-18(22(28)25-3)11-14-5-7-15(8-6-14)20(24)29-4;7-5-3-1-2-4-6(5)8;1-2(3)4/h4-13,15-16,23H,14H2,1-3H3,(H,29,34)(H,30,31)(H,32,33);5-10,12-13,18,24H,11H2,1-4H3,(H,25,28)(H,26,27);1-4H,7-8H2;1H3,(H,3,4)/b;24-20-;;/t23-;18-;;/m00../s1
InChIKeyOAMYSEIUTCHNMA-ATTVTZFTSA-N
MW1091.11 g/mol
LogP8.89
Rot. Bonds16

About acetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate

acetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate (PubChem CID 157465633) has the molecular formula C57H65Cl2N9O9 and a molecular weight of 1091.11 g/mol. Its IUPAC name is acetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate.

Molecular Properties

Compound Nameacetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate
PubChem CID157465633
Molecular FormulaC57H65Cl2N9O9
Molecular Weight1091.11 g/mol
Exact Mass1089.43
IUPAC Nameacetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate
SMILESCC(=O)O.CNC(=O)[C@H](Cc1ccc(-c2nc3ccccc3[nH]2)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.Nc1ccccc1N.[H]/N=C(\OC)c1ccc(C[C@H](NC(=O)c2ccc(OC(C)C)c(Cl)c2)C(=O)NC)cc1
InChIInChI=1S/C27H27ClN4O3.C22H26ClN3O4.C6H8N2.C2H4O2/c1-16(2)35-24-13-12-19(15-20(24)28)26(33)32-23(27(34)29-3)14-17-8-10-18(11-9-17)25-30-21-6-4-5-7-22(21)31-25;1-13(2)30-19-10-9-16(12-17(19)23)21(27)26-18(22(28)25-3)11-14-5-7-15(8-6-14)20(24)29-4;7-5-3-1-2-4-6(5)8;1-2(3)4/h4-13,15-16,23H,14H2,1-3H3,(H,29,34)(H,30,31)(H,32,33);5-10,12-13,18,24H,11H2,1-4H3,(H,25,28)(H,26,27);1-4H,7-8H2;1H3,(H,3,4)/b;24-20-;;/t23-;18-;;/m00../s1
InChIKeyOAMYSEIUTCHNMA-ATTVTZFTSA-N
XLogP8.89
TPSA285.96 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001091.11
LogP ≤ 58.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze acetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate with MolForge

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Related Compounds

methyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate
CID 143135110
CID 71194269
CID 71194269
3-chloro-N-[1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide
CID 11611586
4-(1H-benzimidazol-2-yl)-N-(3-chloro-4-methoxyphenyl)benzamide
CID 100578045
1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane
CID 158265559
3-chloro-N-[1-cyano-2-(4-phenylphenyl)ethyl]-4-propan-2-yloxybenzamide;3-chloro-N-[2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-propan-2-yloxybenzamide
CID 158816272
5-(1H-benzimidazol-2-yl)-2-propan-2-yloxyaniline
CID 82144258
3-chloro-N-[3-[4-(cyclohexa-1,5-dien-1-ylcarbamoylamino)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide
CID 163497823
4-(1H-benzimidazol-2-yl)-N-[(1R)-1-phenylethyl]benzamide
CID 100577391
N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 4227842
[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl] 3-chloro-4-propan-2-yloxybenzoate
CID 58749009
N-[1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
CID 18685990

Frequently Asked Questions

What is the IUPAC name of acetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate?
The IUPAC name of acetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate (CID 157465633) is acetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate.
What is the SMILES notation for acetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate?
The canonical SMILES for acetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate is CC(=O)O.CNC(=O)[C@H](Cc1ccc(-c2nc3ccccc3[nH]2)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1.Nc1ccccc1N.[H]/N=C(\OC)c1ccc(C[C@H](NC(=O)c2ccc(OC(C)C)c(Cl)c2)C(=O)NC)cc1.
What is the InChIKey of acetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate?
The InChIKey is OAMYSEIUTCHNMA-ATTVTZFTSA-N. The full InChI is InChI=1S/C27H27ClN4O3.C22H26ClN3O4.C6H8N2.C2H4O2/c1-16(2)35-24-13-12-19(15-20(24)28)26(33)32-23(27(34)29-3)14-17-8-10-18(11-9-17)25-30-21-6-4-5-7-22(21)31-25;1-13(2)30-19-10-9-16(12-17(19)23)21(27)26-18(22(28)25-3)11-14-5-7-15(8-6-14)20(24)29-4;7-5-3-1-2-4-6(5)8;1-2(3)4/h4-13,15-16,23H,14H2,1-3H3,(H,29,34)(H,30,31)(H,32,33);5-10,12-13,18,24H,11H2,1-4H3,(H,25,28)(H,26,27);1-4H,7-8H2;1H3,(H,3,4)/b;24-20-;;/t23-;18-;;/m00../s1.
What are the key properties of acetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate?
acetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate has a molecular weight of 1091.11 g/mol, XLogP of 8.89, 16 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzene-1,2-diamine;N-[(2S)-3-[4-(1H-benzimidazol-2-yl)phenyl]-1-(methylamino)-1-oxopropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide;methyl 4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]benzenecarboximidate is sourced from PubChem (CID 157465633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).