(2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide

C24H32N4O6S — CID 129047778

IUPAC(2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccccc2O)cc1
InChIInChI=1S/C24H32N4O6S/c1-16-9-11-17(12-10-16)35(33,34)28-19(15-21(30)27-24(2,3)4)23(32)26-14-13-25-22(31)18-7-5-6-8-20(18)29/h5-12,19,28-29H,13-15H2,1-4H3,(H,25,31)(H,26,32)(H,27,30)/t19-/m0/s1
InChIKeyBEHDHTAJHWNSEX-IBGZPJMESA-N
MW504.61 g/mol
LogP1.20
Rot. Bonds10

About (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide

(2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide (PubChem CID 129047778) has the molecular formula C24H32N4O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide.

Molecular Properties

Compound Name(2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
PubChem CID129047778
Molecular FormulaC24H32N4O6S
Molecular Weight504.61 g/mol
Exact Mass504.20
IUPAC Name(2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccccc2O)cc1
InChIInChI=1S/C24H32N4O6S/c1-16-9-11-17(12-10-16)35(33,34)28-19(15-21(30)27-24(2,3)4)23(32)26-14-13-25-22(31)18-7-5-6-8-20(18)29/h5-12,19,28-29H,13-15H2,1-4H3,(H,25,31)(H,26,32)(H,27,30)/t19-/m0/s1
InChIKeyBEHDHTAJHWNSEX-IBGZPJMESA-N
XLogP1.20
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The IUPAC name of (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide (CID 129047778) is (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide.
What is the SMILES notation for (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The canonical SMILES for (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccccc2O)cc1.
What is the InChIKey of (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The InChIKey is BEHDHTAJHWNSEX-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32N4O6S/c1-16-9-11-17(12-10-16)35(33,34)28-19(15-21(30)27-24(2,3)4)23(32)26-14-13-25-22(31)18-7-5-6-8-20(18)29/h5-12,19,28-29H,13-15H2,1-4H3,(H,25,31)(H,26,32)(H,27,30)/t19-/m0/s1.
What are the key properties of (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
(2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide has a molecular weight of 504.61 g/mol, XLogP of 1.20, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide is sourced from PubChem (CID 129047778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).