(2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid

C30H34N4O12S2 — CID 154653225

IUPAC(2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2CN([C@@H](CC(N)=O)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)[C@H](CC(N)=O)C(=O)O)cc1
InChIInChI=1S/C30H34N4O12S2/c1-45-21-7-11-23(12-8-21)47(41,42)33(25(29(37)38)15-27(31)35)17-19-5-3-4-6-20(19)18-34(26(30(39)40)16-28(32)36)48(43,44)24-13-9-22(46-2)10-14-24/h3-14,25-26H,15-18H2,1-2H3,(H2,31,35)(H2,32,36)(H,37,38)(H,39,40)/t25-,26+
InChIKeyZCOWRTCOHPMMIV-WMPKNSHKSA-N
MW706.75 g/mol
LogP0.74
Rot. Bonds18

About (2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid

(2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid (PubChem CID 154653225) has the molecular formula C30H34N4O12S2 and a molecular weight of 706.75 g/mol. Its IUPAC name is (2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid
PubChem CID154653225
Molecular FormulaC30H34N4O12S2
Molecular Weight706.75 g/mol
Exact Mass706.16
IUPAC Name(2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2CN([C@@H](CC(N)=O)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)[C@H](CC(N)=O)C(=O)O)cc1
InChIInChI=1S/C30H34N4O12S2/c1-45-21-7-11-23(12-8-21)47(41,42)33(25(29(37)38)15-27(31)35)17-19-5-3-4-6-20(19)18-34(26(30(39)40)16-28(32)36)48(43,44)24-13-9-22(46-2)10-14-24/h3-14,25-26H,15-18H2,1-2H3,(H2,31,35)(H2,32,36)(H,37,38)(H,39,40)/t25-,26+
InChIKeyZCOWRTCOHPMMIV-WMPKNSHKSA-N
XLogP0.74
TPSA254.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.75
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4,4-dimethylpentanamide
CID 10645799
methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(1-methyltetrazol-5-yl)propanoate
CID 22856287
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-phenylpropanamide
CID 170380842
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-(dimethylamino)-N-hydroxyhexanamide
CID 10742152
2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-[[2-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]methyl]amino]acetamide
CID 139895013
2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid
CID 160847925
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid
CID 89136703
(2R)-2-[2-aminoethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 144510795
methyl (2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-6-[[2-(dimethylamino)acetyl]amino]hexanoate
CID 22856292

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid (CID 154653225) is (2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid is COc1ccc(S(=O)(=O)N(Cc2ccccc2CN([C@@H](CC(N)=O)C(=O)O)S(=O)(=O)c2ccc(OC)cc2)[C@H](CC(N)=O)C(=O)O)cc1.
What is the InChIKey of (2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid?
The InChIKey is ZCOWRTCOHPMMIV-WMPKNSHKSA-N. The full InChI is InChI=1S/C30H34N4O12S2/c1-45-21-7-11-23(12-8-21)47(41,42)33(25(29(37)38)15-27(31)35)17-19-5-3-4-6-20(19)18-34(26(30(39)40)16-28(32)36)48(43,44)24-13-9-22(46-2)10-14-24/h3-14,25-26H,15-18H2,1-2H3,(H2,31,35)(H2,32,36)(H,37,38)(H,39,40)/t25-,26+.
What are the key properties of (2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid?
(2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid has a molecular weight of 706.75 g/mol, XLogP of 0.74, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 154653225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).