N-[2-[2-chloro-4-[hydroxy(oxido)amino]-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]anilino]ethyl]-5-(2-methoxyphenyl)-3-methyltriazole-4-carboxamide

C30H30ClN8O6- — CID 163650182

IUPACN-[2-[2-chloro-4-[hydroxy(oxido)amino]-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]anilino]ethyl]-5-(2-methoxyphenyl)-3-methyltriazole-4-carboxamide
SMILESCOc1ccccc1-c1nnn(C)c1C(=O)NCCNc1cc(NC(=O)c2ccc(N3CCCC3=O)cc2)c(N([O-])O)cc1Cl
InChIInChI=1S/C30H30ClN8O6/c1-37-28(27(35-36-37)20-6-3-4-7-25(20)45-2)30(42)33-14-13-32-22-17-23(24(39(43)44)16-21(22)31)34-29(41)18-9-11-19(12-10-18)38-15-5-8-26(38)40/h3-4,6-7,9-12,16-17,32,43H,5,8,13-15H2,1-2H3,(H,33,42)(H,34,41)/q-1
InChIKeyGABSVWKEBKWSQF-UHFFFAOYSA-N
MW634.07 g/mol
LogP4.06
Rot. Bonds11

About N-[2-[2-chloro-4-[hydroxy(oxido)amino]-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]anilino]ethyl]-5-(2-methoxyphenyl)-3-methyltriazole-4-carboxamide

N-[2-[2-chloro-4-[hydroxy(oxido)amino]-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]anilino]ethyl]-5-(2-methoxyphenyl)-3-methyltriazole-4-carboxamide (PubChem CID 163650182) has the molecular formula C30H30ClN8O6- and a molecular weight of 634.07 g/mol. Its IUPAC name is N-[2-[2-chloro-4-[hydroxy(oxido)amino]-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]anilino]ethyl]-5-(2-methoxyphenyl)-3-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-chloro-4-[hydroxy(oxido)amino]-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]anilino]ethyl]-5-(2-methoxyphenyl)-3-methyltriazole-4-carboxamide
PubChem CID163650182
Molecular FormulaC30H30ClN8O6-
Molecular Weight634.07 g/mol
Exact Mass633.20
IUPAC NameN-[2-[2-chloro-4-[hydroxy(oxido)amino]-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]anilino]ethyl]-5-(2-methoxyphenyl)-3-methyltriazole-4-carboxamide
SMILESCOc1ccccc1-c1nnn(C)c1C(=O)NCCNc1cc(NC(=O)c2ccc(N3CCCC3=O)cc2)c(N([O-])O)cc1Cl
InChIInChI=1S/C30H30ClN8O6/c1-37-28(27(35-36-37)20-6-3-4-7-25(20)45-2)30(42)33-14-13-32-22-17-23(24(39(43)44)16-21(22)31)34-29(41)18-9-11-19(12-10-18)38-15-5-8-26(38)40/h3-4,6-7,9-12,16-17,32,43H,5,8,13-15H2,1-2H3,(H,33,42)(H,34,41)/q-1
InChIKeyGABSVWKEBKWSQF-UHFFFAOYSA-N
XLogP4.06
TPSA177.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.07
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-cyano-N-hydroxy-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzeneamine oxide
CID 88565297
N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 87113057
N-(2,5-dimethoxyphenyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 17416795
N-[2-[2-chloro-4-nitro-5-[(4-pyrrolidin-1-ylbenzoyl)amino]anilino]ethyl]-3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide
CID 163523973
N-(2-benzamidoethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24659936
4-(2-oxopyrrolidin-1-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 51081174
N-(2-chloro-4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 7760528
N-(2-ethylphenyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 7750845
5-methoxy-N-(2-methoxyphenyl)-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 155513899
N-[2-(2-nitroanilino)ethyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 51255829
N-(2-aminoethyl)-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzamide;hydrochloride
CID 120604511
N-[2-(4-methylphenoxy)phenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24681364

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-4-[hydroxy(oxido)amino]-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]anilino]ethyl]-5-(2-methoxyphenyl)-3-methyltriazole-4-carboxamide?
The IUPAC name of N-[2-[2-chloro-4-[hydroxy(oxido)amino]-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]anilino]ethyl]-5-(2-methoxyphenyl)-3-methyltriazole-4-carboxamide (CID 163650182) is N-[2-[2-chloro-4-[hydroxy(oxido)amino]-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]anilino]ethyl]-5-(2-methoxyphenyl)-3-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-chloro-4-[hydroxy(oxido)amino]-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]anilino]ethyl]-5-(2-methoxyphenyl)-3-methyltriazole-4-carboxamide?
The canonical SMILES for N-[2-[2-chloro-4-[hydroxy(oxido)amino]-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]anilino]ethyl]-5-(2-methoxyphenyl)-3-methyltriazole-4-carboxamide is COc1ccccc1-c1nnn(C)c1C(=O)NCCNc1cc(NC(=O)c2ccc(N3CCCC3=O)cc2)c(N([O-])O)cc1Cl.
What is the InChIKey of N-[2-[2-chloro-4-[hydroxy(oxido)amino]-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]anilino]ethyl]-5-(2-methoxyphenyl)-3-methyltriazole-4-carboxamide?
The InChIKey is GABSVWKEBKWSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN8O6/c1-37-28(27(35-36-37)20-6-3-4-7-25(20)45-2)30(42)33-14-13-32-22-17-23(24(39(43)44)16-21(22)31)34-29(41)18-9-11-19(12-10-18)38-15-5-8-26(38)40/h3-4,6-7,9-12,16-17,32,43H,5,8,13-15H2,1-2H3,(H,33,42)(H,34,41)/q-1.
What are the key properties of N-[2-[2-chloro-4-[hydroxy(oxido)amino]-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]anilino]ethyl]-5-(2-methoxyphenyl)-3-methyltriazole-4-carboxamide?
N-[2-[2-chloro-4-[hydroxy(oxido)amino]-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]anilino]ethyl]-5-(2-methoxyphenyl)-3-methyltriazole-4-carboxamide has a molecular weight of 634.07 g/mol, XLogP of 4.06, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-4-[hydroxy(oxido)amino]-5-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]anilino]ethyl]-5-(2-methoxyphenyl)-3-methyltriazole-4-carboxamide is sourced from PubChem (CID 163650182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).