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

C24H31ClN4O5S — CID 155556856

IUPAC(2S)-N'-tert-butyl-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C24H31ClN4O5S/c1-16-9-11-17(12-10-16)35(33,34)29-20(15-21(30)28-24(2,3)4)23(32)27-14-13-26-22(31)18-7-5-6-8-19(18)25/h5-12,20,29H,13-15H2,1-4H3,(H,26,31)(H,27,32)(H,28,30)/t20-/m0/s1
InChIKeyJHHQIPLWPQUTDO-FQEVSTJZSA-N
MW523.06 g/mol
LogP2.15
Rot. Bonds10

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

(2S)-N'-tert-butyl-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide (PubChem CID 155556856) has the molecular formula C24H31ClN4O5S and a molecular weight of 523.06 g/mol. Its IUPAC name is (2S)-N'-tert-butyl-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide.

Molecular Properties

Compound Name(2S)-N'-tert-butyl-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
PubChem CID155556856
Molecular FormulaC24H31ClN4O5S
Molecular Weight523.06 g/mol
Exact Mass522.17
IUPAC Name(2S)-N'-tert-butyl-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C24H31ClN4O5S/c1-16-9-11-17(12-10-16)35(33,34)29-20(15-21(30)28-24(2,3)4)23(32)27-14-13-26-22(31)18-7-5-6-8-19(18)25/h5-12,20,29H,13-15H2,1-4H3,(H,26,31)(H,27,32)(H,28,30)/t20-/m0/s1
InChIKeyJHHQIPLWPQUTDO-FQEVSTJZSA-N
XLogP2.15
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.06
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-chlorobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The IUPAC name of (2S)-N'-tert-butyl-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide (CID 155556856) is (2S)-N'-tert-butyl-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide.
What is the SMILES notation for (2S)-N'-tert-butyl-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The canonical SMILES for (2S)-N'-tert-butyl-N-[2-[(2-chlorobenzoyl)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)c2ccccc2Cl)cc1.
What is the InChIKey of (2S)-N'-tert-butyl-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The InChIKey is JHHQIPLWPQUTDO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31ClN4O5S/c1-16-9-11-17(12-10-16)35(33,34)29-20(15-21(30)28-24(2,3)4)23(32)27-14-13-26-22(31)18-7-5-6-8-19(18)25/h5-12,20,29H,13-15H2,1-4H3,(H,26,31)(H,27,32)(H,28,30)/t20-/m0/s1.
What are the key properties of (2S)-N'-tert-butyl-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide?
(2S)-N'-tert-butyl-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide has a molecular weight of 523.06 g/mol, XLogP of 2.15, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-tert-butyl-N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide is sourced from PubChem (CID 155556856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).