(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide

C24H34N4O6S2 — CID 23246042

IUPAC(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCCCNC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H34N4O6S2/c1-17-7-11-21(12-8-17)35(31,32)27-19(3)23(29)25-15-5-6-16-26-24(30)20(4)28-36(33,34)22-13-9-18(2)10-14-22/h7-14,19-20,27-28H,5-6,15-16H2,1-4H3,(H,25,29)(H,26,30)/t19-,20-/m0/s1
InChIKeyZYWWVKZMISBOJR-PMACEKPBSA-N
MW538.69 g/mol
LogP1.35
Rot. Bonds13

About (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide

(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide (PubChem CID 23246042) has the molecular formula C24H34N4O6S2 and a molecular weight of 538.69 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
PubChem CID23246042
Molecular FormulaC24H34N4O6S2
Molecular Weight538.69 g/mol
Exact Mass538.19
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCCCNC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H34N4O6S2/c1-17-7-11-21(12-8-17)35(31,32)27-19(3)23(29)25-15-5-6-16-26-24(30)20(4)28-36(33,34)22-13-9-18(2)10-14-22/h7-14,19-20,27-28H,5-6,15-16H2,1-4H3,(H,25,29)(H,26,30)/t19-,20-/m0/s1
InChIKeyZYWWVKZMISBOJR-PMACEKPBSA-N
XLogP1.35
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-hexyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 7230015
N-(3-hydroxypropyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 4545843
2-[(4-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 5039910
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[[3-[[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]methyl]phenyl]methyl]propanamide
CID 23246044
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide
CID 40579947
N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 2947130
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
(2S)-N-(2,2-diphenylpropyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 24517481
(2S)-N-tert-butyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40563910
N-heptyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 4624697
N-butyl-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 3558322
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(7-methyloctyl)propanamide
CID 36618447

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide (CID 23246042) is (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCCCNC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide?
The InChIKey is ZYWWVKZMISBOJR-PMACEKPBSA-N. The full InChI is InChI=1S/C24H34N4O6S2/c1-17-7-11-21(12-8-17)35(31,32)27-19(3)23(29)25-15-5-6-16-26-24(30)20(4)28-36(33,34)22-13-9-18(2)10-14-22/h7-14,19-20,27-28H,5-6,15-16H2,1-4H3,(H,25,29)(H,26,30)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide?
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide has a molecular weight of 538.69 g/mol, XLogP of 1.35, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide is sourced from PubChem (CID 23246042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).