(2R)-2-[2-[[3-[2-[[(1R)-1-carboxy-2-methylpropyl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid

C46H50N4O10S2 — CID 71304794

IUPAC(2R)-2-[2-[[3-[2-[[(1R)-1-carboxy-2-methylpropyl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N(CCNC(=O)c1cccc(C(=O)NCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C46H50N4O10S2/c1-31(2)41(45(53)54)49(61(57,58)39-22-18-35(19-23-39)33-12-7-5-8-13-33)28-26-47-43(51)37-16-11-17-38(30-37)44(52)48-27-29-50(42(32(3)4)46(55)56)62(59,60)40-24-20-36(21-25-40)34-14-9-6-10-15-34/h5-25,30-32,41-42H,26-29H2,1-4H3,(H,47,51)(H,48,52)(H,53,54)(H,55,56)/t41-,42-/m1/s1
InChIKeyJEFGHXXQQOIPKU-NCRNUEESSA-N
MW883.06 g/mol
LogP6.08
Rot. Bonds20

About (2R)-2-[2-[[3-[2-[[(1R)-1-carboxy-2-methylpropyl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid

(2R)-2-[2-[[3-[2-[[(1R)-1-carboxy-2-methylpropyl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 71304794) has the molecular formula C46H50N4O10S2 and a molecular weight of 883.06 g/mol. Its IUPAC name is (2R)-2-[2-[[3-[2-[[(1R)-1-carboxy-2-methylpropyl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[[3-[2-[[(1R)-1-carboxy-2-methylpropyl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID71304794
Molecular FormulaC46H50N4O10S2
Molecular Weight883.06 g/mol
Exact Mass882.30
IUPAC Name(2R)-2-[2-[[3-[2-[[(1R)-1-carboxy-2-methylpropyl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)N(CCNC(=O)c1cccc(C(=O)NCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C46H50N4O10S2/c1-31(2)41(45(53)54)49(61(57,58)39-22-18-35(19-23-39)33-12-7-5-8-13-33)28-26-47-43(51)37-16-11-17-38(30-37)44(52)48-27-29-50(42(32(3)4)46(55)56)62(59,60)40-24-20-36(21-25-40)34-14-9-6-10-15-34/h5-25,30-32,41-42H,26-29H2,1-4H3,(H,47,51)(H,48,52)(H,53,54)(H,55,56)/t41-,42-/m1/s1
InChIKeyJEFGHXXQQOIPKU-NCRNUEESSA-N
XLogP6.08
TPSA207.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.06
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[2-[[3-[2-[[(1R)-1-carboxy-2-methylpropyl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

N,N'-Bis(4-{[(3r)-3-[(Biphenyl-4-Ylsulfonyl)(Propan-2-Yloxy)amino]-4-(Hydroxyamino)-4-Oxobutyl]amino}-4-Oxobutyl)benzene-1,3-Dicarboxamide
CID 44402280
N,N'-Bis(2-{(Biphenyl-4-Ylsulfonyl)[(2r)-1-(Hydroxyamino)-3-Methyl-1-Oxobutan-2-Yl]amino}ethyl)benzene-1,3-Dicarboxamide (Non-Preferred Name)
CID 71304795
N-[2-(Benzoylamino)ethyl]-N-(Biphenyl-4-Ylsulfonyl)-D-Valine
CID 71304796
1-N,3-N-bis[4-[[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]amino]-4-oxobutyl]benzene-1,3-dicarboxamide
CID 44601281
(2S)-6-benzamido-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513401
{2-[(S)-3-Phenyl-2-(4-sulfamoyl-benzoylamino)-propionylamino]-acetylamino}-acetic acid
CID 10073045
(2S)-3-[3-[4-(benzenesulfonyl)piperazine-1-carbonyl]phenyl]-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 44279072
(S)-3-Phenyl-2-[(S)-2-(4-sulfamoyl-benzoylamino)-propionylamino]-propionic acid
CID 44295772
1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butyl]benzene-1,3-dicarboxamide
CID 44402021
(2R)-2-[2-[[3-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 134144890
3-N-[2-[[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]-1-N-[2-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-phenylphenyl)sulfonylamino]ethyl]benzene-1,3-dicarboxamide
CID 134145328
1-N,3-N-bis[(3R)-4-(hydroxyamino)-4-oxo-3-[(4-phenylphenyl)sulfonylamino]butyl]benzene-1,3-dicarboxamide
CID 155515777

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[3-[2-[[(1R)-1-carboxy-2-methylpropyl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[2-[[3-[2-[[(1R)-1-carboxy-2-methylpropyl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid (CID 71304794) is (2R)-2-[2-[[3-[2-[[(1R)-1-carboxy-2-methylpropyl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[2-[[3-[2-[[(1R)-1-carboxy-2-methylpropyl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[2-[[3-[2-[[(1R)-1-carboxy-2-methylpropyl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)N(CCNC(=O)c1cccc(C(=O)NCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[2-[[3-[2-[[(1R)-1-carboxy-2-methylpropyl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is JEFGHXXQQOIPKU-NCRNUEESSA-N. The full InChI is InChI=1S/C46H50N4O10S2/c1-31(2)41(45(53)54)49(61(57,58)39-22-18-35(19-23-39)33-12-7-5-8-13-33)28-26-47-43(51)37-16-11-17-38(30-37)44(52)48-27-29-50(42(32(3)4)46(55)56)62(59,60)40-24-20-36(21-25-40)34-14-9-6-10-15-34/h5-25,30-32,41-42H,26-29H2,1-4H3,(H,47,51)(H,48,52)(H,53,54)(H,55,56)/t41-,42-/m1/s1.
What are the key properties of (2R)-2-[2-[[3-[2-[[(1R)-1-carboxy-2-methylpropyl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[2-[[3-[2-[[(1R)-1-carboxy-2-methylpropyl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 883.06 g/mol, XLogP of 6.08, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[3-[2-[[(1R)-1-carboxy-2-methylpropyl]-(4-phenylphenyl)sulfonylamino]ethylcarbamoyl]benzoyl]amino]ethyl-(4-phenylphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 71304794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).