disodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide

C58H53Cl2N9Na2O9 — CID 157228296

IUPACdisodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide
SMILESCC#N.Cc1nnn(-c2ccc(-c3ccc(C4(OC=O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl.Cc1nnn(-c2ccc(-c3ccc([C-]4CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl.O=C=O.[Na+].[Na+].[OH-]
InChIInChI=1S/C28H25ClN4O4.C27H24ClN4O2.C2H3N.CO2.2Na.H2O/c1-18-26(30-27(35)37-19(2)24-5-3-4-6-25(24)29)33(32-31-18)23-13-9-21(10-14-23)20-7-11-22(12-8-20)28(15-16-28)36-17-34;1-17-26(29-27(33)34-18(2)24-5-3-4-6-25(24)28)32(31-30-17)23-15-13-22(14-16-23)21-11-9-20(10-12-21)19-7-8-19;1-2-3;2-1-3;;;/h3-14,17,19H,15-16H2,1-2H3,(H,30,35);3-6,9-16,18H,7-8H2,1-2H3,(H,29,33);1H3;;;;1H2/q;-1;;;2*+1;/p-1/t19-;18-;;;;;/m11...../s1
InChIKeyUYKGMDPYJAABGW-YZXHGVIMSA-M
MW1137.00 g/mol
LogP7.07
Rot. Bonds14

About disodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide

disodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide (PubChem CID 157228296) has the molecular formula C58H53Cl2N9Na2O9 and a molecular weight of 1137.00 g/mol. Its IUPAC name is disodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide.

Molecular Properties

Compound Namedisodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide
PubChem CID157228296
Molecular FormulaC58H53Cl2N9Na2O9
Molecular Weight1137.00 g/mol
Exact Mass1135.31
IUPAC Namedisodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide
SMILESCC#N.Cc1nnn(-c2ccc(-c3ccc(C4(OC=O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl.Cc1nnn(-c2ccc(-c3ccc([C-]4CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl.O=C=O.[Na+].[Na+].[OH-]
InChIInChI=1S/C28H25ClN4O4.C27H24ClN4O2.C2H3N.CO2.2Na.H2O/c1-18-26(30-27(35)37-19(2)24-5-3-4-6-25(24)29)33(32-31-18)23-13-9-21(10-14-23)20-7-11-22(12-8-20)28(15-16-28)36-17-34;1-17-26(29-27(33)34-18(2)24-5-3-4-6-25(24)28)32(31-30-17)23-15-13-22(14-16-23)21-11-9-20(10-12-21)19-7-8-19;1-2-3;2-1-3;;;/h3-14,17,19H,15-16H2,1-2H3,(H,30,35);3-6,9-16,18H,7-8H2,1-2H3,(H,29,33);1H3;;;;1H2/q;-1;;;2*+1;/p-1/t19-;18-;;;;;/m11...../s1
InChIKeyUYKGMDPYJAABGW-YZXHGVIMSA-M
XLogP7.07
TPSA252.31 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.00
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze disodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide with MolForge

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Related Compounds

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1-[4-[4-[4-methyl-5-(propan-2-yloxycarbonylamino)triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
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CID 78057905
2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid
CID 123354794
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CID 141383701
[(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-cyanophenyl)-4-methylpyrazol-5-yl]carbamate
CID 90428534
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate
CID 89447319
[(1R)-1-(2-chlorophenyl)ethyl] N-[4-fluoro-1-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl]carbamate
CID 155784047
1-[4-[4-[5-[[(1R)-1-[3-(fluoromethyl)phenyl]ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 118070565
[(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of disodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide?
The IUPAC name of disodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide (CID 157228296) is disodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide.
What is the SMILES notation for disodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide?
The canonical SMILES for disodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide is CC#N.Cc1nnn(-c2ccc(-c3ccc(C4(OC=O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl.Cc1nnn(-c2ccc(-c3ccc([C-]4CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl.O=C=O.[Na+].[Na+].[OH-].
What is the InChIKey of disodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide?
The InChIKey is UYKGMDPYJAABGW-YZXHGVIMSA-M. The full InChI is InChI=1S/C28H25ClN4O4.C27H24ClN4O2.C2H3N.CO2.2Na.H2O/c1-18-26(30-27(35)37-19(2)24-5-3-4-6-25(24)29)33(32-31-18)23-13-9-21(10-14-23)20-7-11-22(12-8-20)28(15-16-28)36-17-34;1-17-26(29-27(33)34-18(2)24-5-3-4-6-25(24)28)32(31-30-17)23-15-13-22(14-16-23)21-11-9-20(10-12-21)19-7-8-19;1-2-3;2-1-3;;;/h3-14,17,19H,15-16H2,1-2H3,(H,30,35);3-6,9-16,18H,7-8H2,1-2H3,(H,29,33);1H3;;;;1H2/q;-1;;;2*+1;/p-1/t19-;18-;;;;;/m11...../s1.
What are the key properties of disodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide?
disodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide has a molecular weight of 1137.00 g/mol, XLogP of 7.07, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;acetonitrile;carbon dioxide;[1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropyl] formate;[(1R)-1-(2-chlorophenyl)ethyl] N-[3-[4-(4-cyclopropylphenyl)phenyl]-5-methyltriazol-4-yl]carbamate;hydroxide is sourced from PubChem (CID 157228296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).