(2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

C30H32Cl2N2O7S — CID 146233514

IUPAC(2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNS(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)C(=O)O)cc1
InChIInChI=1S/C30H32Cl2N2O7S/c1-40-25-5-3-6-26(41-2)27(25)20-9-7-19(8-10-20)15-24(28(35)36)34-29(37)30(12-13-30)11-4-14-33-42(38,39)23-17-21(31)16-22(32)18-23/h3,5-10,16-18,24,33H,4,11-15H2,1-2H3,(H,34,37)(H,35,36)/t24-/m0/s1
InChIKeySQQBHNNORWAKTB-DEOSSOPVSA-N
MW635.57 g/mol
LogP5.33
Rot. Bonds14

About (2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

(2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (PubChem CID 146233514) has the molecular formula C30H32Cl2N2O7S and a molecular weight of 635.57 g/mol. Its IUPAC name is (2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
PubChem CID146233514
Molecular FormulaC30H32Cl2N2O7S
Molecular Weight635.57 g/mol
Exact Mass634.13
IUPAC Name(2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNS(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)C(=O)O)cc1
InChIInChI=1S/C30H32Cl2N2O7S/c1-40-25-5-3-6-26(41-2)27(25)20-9-7-19(8-10-20)15-24(28(35)36)34-29(37)30(12-13-30)11-4-14-33-42(38,39)23-17-21(31)16-22(32)18-23/h3,5-10,16-18,24,33H,4,11-15H2,1-2H3,(H,34,37)(H,35,36)/t24-/m0/s1
InChIKeySQQBHNNORWAKTB-DEOSSOPVSA-N
XLogP5.33
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.57
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 20726167
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid
CID 142344091
(2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 69375454
3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid
CID 22952127
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
2-[[1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 22395861
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 10117970
3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid
CID 22898628
(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid
CID 22093352
(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
CID 70074021
(2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
CID 70073296
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid
CID 22093331

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (CID 146233514) is (2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNS(=O)(=O)c3cc(Cl)cc(Cl)c3)CC2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The InChIKey is SQQBHNNORWAKTB-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H32Cl2N2O7S/c1-40-25-5-3-6-26(41-2)27(25)20-9-7-19(8-10-20)15-24(28(35)36)34-29(37)30(12-13-30)11-4-14-33-42(38,39)23-17-21(31)16-22(32)18-23/h3,5-10,16-18,24,33H,4,11-15H2,1-2H3,(H,34,37)(H,35,36)/t24-/m0/s1.
What are the key properties of (2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
(2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid has a molecular weight of 635.57 g/mol, XLogP of 5.33, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 146233514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).