2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid

C34H43N3O7S2 — CID 138454256

IUPAC2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid
SMILESCOc1ccc(Sc2ccc(S(=O)(=O)N(C)C(C)C)cc2C(=O)N[C@@H](CC(=O)NCC(=O)O)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C34H43N3O7S2/c1-22(2)37(6)46(42,43)28-16-17-30(45-27-14-12-26(44-7)13-15-27)29(20-28)33(41)36-25(19-31(38)35-21-32(39)40)18-23-8-10-24(11-9-23)34(3,4)5/h8-17,20,22,25H,18-19,21H2,1-7H3,(H,35,38)(H,36,41)(H,39,40)/t25-/m1/s1
InChIKeyPOBZRCRFILRWTQ-RUZDIDTESA-N
MW669.87 g/mol
LogP5.10
Rot. Bonds14

About 2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid

2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid (PubChem CID 138454256) has the molecular formula C34H43N3O7S2 and a molecular weight of 669.87 g/mol. Its IUPAC name is 2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid
PubChem CID138454256
Molecular FormulaC34H43N3O7S2
Molecular Weight669.87 g/mol
Exact Mass669.25
IUPAC Name2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid
SMILESCOc1ccc(Sc2ccc(S(=O)(=O)N(C)C(C)C)cc2C(=O)N[C@@H](CC(=O)NCC(=O)O)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C34H43N3O7S2/c1-22(2)37(6)46(42,43)28-16-17-30(45-27-14-12-26(44-7)13-15-27)29(20-28)33(41)36-25(19-31(38)35-21-32(39)40)18-23-8-10-24(11-9-23)34(3,4)5/h8-17,20,22,25H,18-19,21H2,1-7H3,(H,35,38)(H,36,41)(H,39,40)/t25-/m1/s1
InChIKeyPOBZRCRFILRWTQ-RUZDIDTESA-N
XLogP5.10
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.87
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid with MolForge

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Related Compounds

3-[(4-tert-butylbenzoyl)amino]-4-[4-(trifluoromethylsulfonyloxy)phenyl]butanoate
CID 154409880
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 125058379
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9208122
3-(4-tert-butylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 110410220
3-(butan-2-ylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350646
2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908
2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]-N-(4-phenylbutan-2-yl)benzamide
CID 4132778
N-[1-(dimethylamino)-3-phenylpropan-2-yl]-3-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 55952896
5-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]-4-methylpentan-2-one;[4-(2-methyl-4-oxopentyl)phenyl] trifluoromethanesulfonate
CID 160567338
4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 23034190
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid?
The IUPAC name of 2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid (CID 138454256) is 2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid is COc1ccc(Sc2ccc(S(=O)(=O)N(C)C(C)C)cc2C(=O)N[C@@H](CC(=O)NCC(=O)O)Cc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid?
The InChIKey is POBZRCRFILRWTQ-RUZDIDTESA-N. The full InChI is InChI=1S/C34H43N3O7S2/c1-22(2)37(6)46(42,43)28-16-17-30(45-27-14-12-26(44-7)13-15-27)29(20-28)33(41)36-25(19-31(38)35-21-32(39)40)18-23-8-10-24(11-9-23)34(3,4)5/h8-17,20,22,25H,18-19,21H2,1-7H3,(H,35,38)(H,36,41)(H,39,40)/t25-/m1/s1.
What are the key properties of 2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid?
2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid has a molecular weight of 669.87 g/mol, XLogP of 5.10, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-4-(4-tert-butylphenyl)-3-[[2-(4-methoxyphenyl)sulfanyl-5-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]butanoyl]amino]acetic acid is sourced from PubChem (CID 138454256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).