(2S)-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]-3-[4-[(4-phenyl-2,3-dihydrothiadiazole-5-carbonyl)amino]phenyl]propanoic acid

C33H36N6O6S — CID 59074032

IUPAC(2S)-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]-3-[4-[(4-phenyl-2,3-dihydrothiadiazole-5-carbonyl)amino]phenyl]propanoic acid
SMILESCOc1ccc(NNC(=O)C2CCC(C(=O)N[C@@H](Cc3ccc(NC(=O)C4=C(c5ccccc5)NNS4)cc3)C(=O)O)CC2)cc1
InChIInChI=1S/C33H36N6O6S/c1-45-26-17-15-25(16-18-26)36-38-31(41)23-11-9-22(10-12-23)30(40)35-27(33(43)44)19-20-7-13-24(14-8-20)34-32(42)29-28(37-39-46-29)21-5-3-2-4-6-21/h2-8,13-18,22-23,27,36-37,39H,9-12,19H2,1H3,(H,34,42)(H,35,40)(H,38,41)(H,43,44)/t22?,23?,27-/m0/s1
InChIKeyYIMOBTRBMRFTOF-GMKWRKAISA-N
MW644.75 g/mol
LogP3.82
Rot. Bonds12

About (2S)-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]-3-[4-[(4-phenyl-2,3-dihydrothiadiazole-5-carbonyl)amino]phenyl]propanoic acid

(2S)-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]-3-[4-[(4-phenyl-2,3-dihydrothiadiazole-5-carbonyl)amino]phenyl]propanoic acid (PubChem CID 59074032) has the molecular formula C33H36N6O6S and a molecular weight of 644.75 g/mol. Its IUPAC name is (2S)-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]-3-[4-[(4-phenyl-2,3-dihydrothiadiazole-5-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]-3-[4-[(4-phenyl-2,3-dihydrothiadiazole-5-carbonyl)amino]phenyl]propanoic acid
PubChem CID59074032
Molecular FormulaC33H36N6O6S
Molecular Weight644.75 g/mol
Exact Mass644.24
IUPAC Name(2S)-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]-3-[4-[(4-phenyl-2,3-dihydrothiadiazole-5-carbonyl)amino]phenyl]propanoic acid
SMILESCOc1ccc(NNC(=O)C2CCC(C(=O)N[C@@H](Cc3ccc(NC(=O)C4=C(c5ccccc5)NNS4)cc3)C(=O)O)CC2)cc1
InChIInChI=1S/C33H36N6O6S/c1-45-26-17-15-25(16-18-26)36-38-31(41)23-11-9-22(10-12-23)30(40)35-27(33(43)44)19-20-7-13-24(14-8-20)34-32(42)29-28(37-39-46-29)21-5-3-2-4-6-21/h2-8,13-18,22-23,27,36-37,39H,9-12,19H2,1H3,(H,34,42)(H,35,40)(H,38,41)(H,43,44)/t22?,23?,27-/m0/s1
InChIKeyYIMOBTRBMRFTOF-GMKWRKAISA-N
XLogP3.82
TPSA169.92 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 53.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2,6-dimethylphenyl)phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
CID 59085945
(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
CID 10304424
(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
CID 10146440
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
N-[1-[(4-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 163331694
ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68836892
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54457720
(2R)-2-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 97271919
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]-3-[4-[(4-phenyl-2,3-dihydrothiadiazole-5-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]-3-[4-[(4-phenyl-2,3-dihydrothiadiazole-5-carbonyl)amino]phenyl]propanoic acid (CID 59074032) is (2S)-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]-3-[4-[(4-phenyl-2,3-dihydrothiadiazole-5-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]-3-[4-[(4-phenyl-2,3-dihydrothiadiazole-5-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]-3-[4-[(4-phenyl-2,3-dihydrothiadiazole-5-carbonyl)amino]phenyl]propanoic acid is COc1ccc(NNC(=O)C2CCC(C(=O)N[C@@H](Cc3ccc(NC(=O)C4=C(c5ccccc5)NNS4)cc3)C(=O)O)CC2)cc1.
What is the InChIKey of (2S)-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]-3-[4-[(4-phenyl-2,3-dihydrothiadiazole-5-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is YIMOBTRBMRFTOF-GMKWRKAISA-N. The full InChI is InChI=1S/C33H36N6O6S/c1-45-26-17-15-25(16-18-26)36-38-31(41)23-11-9-22(10-12-23)30(40)35-27(33(43)44)19-20-7-13-24(14-8-20)34-32(42)29-28(37-39-46-29)21-5-3-2-4-6-21/h2-8,13-18,22-23,27,36-37,39H,9-12,19H2,1H3,(H,34,42)(H,35,40)(H,38,41)(H,43,44)/t22?,23?,27-/m0/s1.
What are the key properties of (2S)-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]-3-[4-[(4-phenyl-2,3-dihydrothiadiazole-5-carbonyl)amino]phenyl]propanoic acid?
(2S)-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]-3-[4-[(4-phenyl-2,3-dihydrothiadiazole-5-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 644.75 g/mol, XLogP of 3.82, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]-3-[4-[(4-phenyl-2,3-dihydrothiadiazole-5-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 59074032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).