4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid

C41H46Cl2FN3O4 — CID 156860680

IUPAC4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid
SMILESC#CCCCCCCCCN1C(C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@](C)(c2ccc(Cl)cc2NC=O)C12CCCCC2
InChIInChI=1S/C41H46Cl2FN3O4/c1-3-4-5-6-7-8-9-13-25-47-37(38(49)46-30-20-17-28(18-21-30)39(50)51)35(31-15-14-16-33(43)36(31)44)40(2,41(47)23-11-10-12-24-41)32-22-19-29(42)26-34(32)45-27-48/h1,14-22,26-27,35,37H,4-13,23-25H2,2H3,(H,45,48)(H,46,49)(H,50,51)/t35-,37?,40+/m0/s1
InChIKeyUKEVBDCKAAOWTG-UKICZTCYSA-N
MW734.74 g/mol
LogP9.83
Rot. Bonds15

About 4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid

4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid (PubChem CID 156860680) has the molecular formula C41H46Cl2FN3O4 and a molecular weight of 734.74 g/mol. Its IUPAC name is 4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid
PubChem CID156860680
Molecular FormulaC41H46Cl2FN3O4
Molecular Weight734.74 g/mol
Exact Mass733.28
IUPAC Name4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid
SMILESC#CCCCCCCCCN1C(C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@](C)(c2ccc(Cl)cc2NC=O)C12CCCCC2
InChIInChI=1S/C41H46Cl2FN3O4/c1-3-4-5-6-7-8-9-13-25-47-37(38(49)46-30-20-17-28(18-21-30)39(50)51)35(31-15-14-16-33(43)36(31)44)40(2,41(47)23-11-10-12-24-41)32-22-19-29(42)26-34(32)45-27-48/h1,14-22,26-27,35,37H,4-13,23-25H2,2H3,(H,45,48)(H,46,49)(H,50,51)/t35-,37?,40+/m0/s1
InChIKeyUKEVBDCKAAOWTG-UKICZTCYSA-N
XLogP9.83
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.74
LogP ≤ 59.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid
CID 156861063
(S,R,S)-MI-1061
CID 71020672
CID 71465717
CID 71465717
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-methylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
CID 56602582
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-(2-cyano-2-cyclohexylethyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 66666113
(4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde
CID 166753161
CID 156860455
CID 156860455
4-[[(2S,3R,4S)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 51355587
CID 71020646
CID 71020646
methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate
CID 166752991
(2'R,3R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 176788311
4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 123354913

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid (CID 156860680) is 4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid is C#CCCCCCCCCN1C(C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@](C)(c2ccc(Cl)cc2NC=O)C12CCCCC2.
What is the InChIKey of 4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid?
The InChIKey is UKEVBDCKAAOWTG-UKICZTCYSA-N. The full InChI is InChI=1S/C41H46Cl2FN3O4/c1-3-4-5-6-7-8-9-13-25-47-37(38(49)46-30-20-17-28(18-21-30)39(50)51)35(31-15-14-16-33(43)36(31)44)40(2,41(47)23-11-10-12-24-41)32-22-19-29(42)26-34(32)45-27-48/h1,14-22,26-27,35,37H,4-13,23-25H2,2H3,(H,45,48)(H,46,49)(H,50,51)/t35-,37?,40+/m0/s1.
What are the key properties of 4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid?
4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid has a molecular weight of 734.74 g/mol, XLogP of 9.83, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 156860680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).