3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]benzoic acid

C35H46N4O7S — CID 166958844

IUPAC3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]benzoic acid
SMILESCC[C@H](C)N(C)c1ccccc1S(=O)(=O)NCc1cc(C(OC/C(N)=C/NCc2cccc(C(=O)O)c2)C(C)(C)C(=O)O)ccc1C
InChIInChI=1S/C35H46N4O7S/c1-7-24(3)39(6)30-13-8-9-14-31(30)47(44,45)38-20-28-18-26(16-15-23(28)2)32(35(4,5)34(42)43)46-22-29(36)21-37-19-25-11-10-12-27(17-25)33(40)41/h8-18,21,24,32,37-38H,7,19-20,22,36H2,1-6H3,(H,40,41)(H,42,43)/b29-21-/t24-,32?/m0/s1
InChIKeyZMEZWBGCISWVSW-UMVVQDANSA-N
MW666.84 g/mol
LogP5.16
Rot. Bonds17

About 3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]benzoic acid

3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]benzoic acid (PubChem CID 166958844) has the molecular formula C35H46N4O7S and a molecular weight of 666.84 g/mol. Its IUPAC name is 3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]benzoic acid
PubChem CID166958844
Molecular FormulaC35H46N4O7S
Molecular Weight666.84 g/mol
Exact Mass666.31
IUPAC Name3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]benzoic acid
SMILESCC[C@H](C)N(C)c1ccccc1S(=O)(=O)NCc1cc(C(OC/C(N)=C/NCc2cccc(C(=O)O)c2)C(C)(C)C(=O)O)ccc1C
InChIInChI=1S/C35H46N4O7S/c1-7-24(3)39(6)30-13-8-9-14-31(30)47(44,45)38-20-28-18-26(16-15-23(28)2)32(35(4,5)34(42)43)46-22-29(36)21-37-19-25-11-10-12-27(17-25)33(40)41/h8-18,21,24,32,37-38H,7,19-20,22,36H2,1-6H3,(H,40,41)(H,42,43)/b29-21-/t24-,32?/m0/s1
InChIKeyZMEZWBGCISWVSW-UMVVQDANSA-N
XLogP5.16
TPSA171.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.84
LogP ≤ 55.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]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

(Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid
CID 166958833
3-[3-[[(2-hydroxyphenyl)sulfonylamino]methyl]-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoic acid
CID 166958775
3-[(Z)-2,3-diaminoprop-2-enoxy]-3-[3-[[ethyl(methylsulfinyl)amino]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 142376624
ethyl 3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]-3-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzotriazol-5-yl]propanoate
CID 166721990
2-[1-aminopropan-2-yl(methyl)amino]-N-propylbenzenesulfonamide
CID 104556716
3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid
CID 60911333
3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid
CID 61161892
ethyl 3-(7-hydroxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2-methylphenyl)sulfonylamino]methyl]phenyl]propanoate
CID 166721998
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid
CID 122032147
3-(benzylsulfamoyl)-N-[1-(2-methoxyphenyl)ethyl]-N,4-dimethylbenzamide
CID 55580512
3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid
CID 122034530

Frequently Asked Questions

What is the IUPAC name of 3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]benzoic acid (CID 166958844) is 3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]benzoic acid is CC[C@H](C)N(C)c1ccccc1S(=O)(=O)NCc1cc(C(OC/C(N)=C/NCc2cccc(C(=O)O)c2)C(C)(C)C(=O)O)ccc1C.
What is the InChIKey of 3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]benzoic acid?
The InChIKey is ZMEZWBGCISWVSW-UMVVQDANSA-N. The full InChI is InChI=1S/C35H46N4O7S/c1-7-24(3)39(6)30-13-8-9-14-31(30)47(44,45)38-20-28-18-26(16-15-23(28)2)32(35(4,5)34(42)43)46-22-29(36)21-37-19-25-11-10-12-27(17-25)33(40)41/h8-18,21,24,32,37-38H,7,19-20,22,36H2,1-6H3,(H,40,41)(H,42,43)/b29-21-/t24-,32?/m0/s1.
What are the key properties of 3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]benzoic acid?
3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]benzoic acid has a molecular weight of 666.84 g/mol, XLogP of 5.16, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(Z)-2-amino-3-[1-[3-[[[2-[[(2S)-butan-2-yl]-methylamino]phenyl]sulfonylamino]methyl]-4-methylphenyl]-2-carboxy-2-methylpropoxy]prop-1-enyl]amino]methyl]benzoic acid is sourced from PubChem (CID 166958844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).