(2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid

C31H37N3O8S2 — CID 169083145

IUPAC(2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)CC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)N[C@](N)(CCCCN)C(=O)O)cc2)cc1
InChIInChI=1S/C31H37N3O8S2/c1-21-5-13-26(14-6-21)43(39,40)19-25(20-44(41,42)27-15-7-22(2)8-16-27)28(35)23-9-11-24(12-10-23)29(36)34-31(33,30(37)38)17-3-4-18-32/h5-16,25H,3-4,17-20,32-33H2,1-2H3,(H,34,36)(H,37,38)/t31-/m1/s1
InChIKeyOHCIEECHKPQFDR-WJOKGBTCSA-N
MW643.78 g/mol
LogP2.65
Rot. Bonds15

About (2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid

(2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid (PubChem CID 169083145) has the molecular formula C31H37N3O8S2 and a molecular weight of 643.78 g/mol. Its IUPAC name is (2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid
PubChem CID169083145
Molecular FormulaC31H37N3O8S2
Molecular Weight643.78 g/mol
Exact Mass643.20
IUPAC Name(2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)CC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)N[C@](N)(CCCCN)C(=O)O)cc2)cc1
InChIInChI=1S/C31H37N3O8S2/c1-21-5-13-26(14-6-21)43(39,40)19-25(20-44(41,42)27-15-7-22(2)8-16-27)28(35)23-9-11-24(12-10-23)29(36)34-31(33,30(37)38)17-3-4-18-32/h5-16,25H,3-4,17-20,32-33H2,1-2H3,(H,34,36)(H,37,38)/t31-/m1/s1
InChIKeyOHCIEECHKPQFDR-WJOKGBTCSA-N
XLogP2.65
TPSA203.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.78
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzamide
CID 154953384
3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one
CID 139307124
(2R)-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 131999125
4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoic acid;4-[4-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylmethyl]butanoyl]benzoyl chloride
CID 162122341
7-amino-1-(4-methylphenyl)sulfonylheptan-2-ol
CID 118049409
N-(1-amino-2,3-dimethylbutan-2-yl)-4-[(4-methylphenyl)sulfonylmethyl]benzamide;hydrochloride
CID 119605692
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 123132077
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 123132036
(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one
CID 100989865
N-hydroxy-4-[(2R)-1-(4-methylphenyl)sulfonylpentan-2-yl]benzamide
CID 58417597
1-amino-3-(4-methylphenyl)sulfonylpropan-2-ol
CID 79022105
[(2R)-3,3-dimethyl-1-(4-methylphenyl)sulfonylbutan-2-yl]hydrazine
CID 124633956

Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid?
The IUPAC name of (2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid (CID 169083145) is (2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid?
The canonical SMILES for (2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid is Cc1ccc(S(=O)(=O)CC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)N[C@](N)(CCCCN)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid?
The InChIKey is OHCIEECHKPQFDR-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H37N3O8S2/c1-21-5-13-26(14-6-21)43(39,40)19-25(20-44(41,42)27-15-7-22(2)8-16-27)28(35)23-9-11-24(12-10-23)29(36)34-31(33,30(37)38)17-3-4-18-32/h5-16,25H,3-4,17-20,32-33H2,1-2H3,(H,34,36)(H,37,38)/t31-/m1/s1.
What are the key properties of (2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid?
(2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid has a molecular weight of 643.78 g/mol, XLogP of 2.65, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-diamino-2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]hexanoic acid is sourced from PubChem (CID 169083145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).