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

C25H35N5O5S — CID 155535430

IUPAC(2S)-N-[2-(benzylcarbamoylamino)ethyl]-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]butanediamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C25H35N5O5S/c1-18-10-12-20(13-11-18)36(34,35)30-21(16-22(31)29-25(2,3)4)23(32)26-14-15-27-24(33)28-17-19-8-6-5-7-9-19/h5-13,21,30H,14-17H2,1-4H3,(H,26,32)(H,29,31)(H2,27,28,33)/t21-/m0/s1
InChIKeyDWIGHVPDBUWLCE-NRFANRHFSA-N
MW517.65 g/mol
LogP1.56
Rot. Bonds11

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

(2S)-N-[2-(benzylcarbamoylamino)ethyl]-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]butanediamide (PubChem CID 155535430) has the molecular formula C25H35N5O5S and a molecular weight of 517.65 g/mol. Its IUPAC name is (2S)-N-[2-(benzylcarbamoylamino)ethyl]-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]butanediamide.

Molecular Properties

Compound Name(2S)-N-[2-(benzylcarbamoylamino)ethyl]-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]butanediamide
PubChem CID155535430
Molecular FormulaC25H35N5O5S
Molecular Weight517.65 g/mol
Exact Mass517.24
IUPAC Name(2S)-N-[2-(benzylcarbamoylamino)ethyl]-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]butanediamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C25H35N5O5S/c1-18-10-12-20(13-11-18)36(34,35)30-21(16-22(31)29-25(2,3)4)23(32)26-14-15-27-24(33)28-17-19-8-6-5-7-9-19/h5-13,21,30H,14-17H2,1-4H3,(H,26,32)(H,29,31)(H2,27,28,33)/t21-/m0/s1
InChIKeyDWIGHVPDBUWLCE-NRFANRHFSA-N
XLogP1.56
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-benzyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 9336999
(2S)-N'-tert-butyl-N-[2-[(3-cyanobenzoyl)amino]ethyl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
CID 155531896
(2S)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 41374144
N-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 3643187
(2S)-2-(benzenesulfonamido)-N'-tert-butyl-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
CID 118899165
2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 3578188
4-methyl-N-[(3S)-4-oxo-1-phenylpentan-3-yl]benzenesulfonamide
CID 71199596
(2S)-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]pentanediamide
CID 118899194
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate
CID 139759593
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
(2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide
CID 129048043

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(benzylcarbamoylamino)ethyl]-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The IUPAC name of (2S)-N-[2-(benzylcarbamoylamino)ethyl]-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]butanediamide (CID 155535430) is (2S)-N-[2-(benzylcarbamoylamino)ethyl]-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]butanediamide.
What is the SMILES notation for (2S)-N-[2-(benzylcarbamoylamino)ethyl]-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The canonical SMILES for (2S)-N-[2-(benzylcarbamoylamino)ethyl]-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]butanediamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)NCc2ccccc2)cc1.
What is the InChIKey of (2S)-N-[2-(benzylcarbamoylamino)ethyl]-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]butanediamide?
The InChIKey is DWIGHVPDBUWLCE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H35N5O5S/c1-18-10-12-20(13-11-18)36(34,35)30-21(16-22(31)29-25(2,3)4)23(32)26-14-15-27-24(33)28-17-19-8-6-5-7-9-19/h5-13,21,30H,14-17H2,1-4H3,(H,26,32)(H,29,31)(H2,27,28,33)/t21-/m0/s1.
What are the key properties of (2S)-N-[2-(benzylcarbamoylamino)ethyl]-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]butanediamide?
(2S)-N-[2-(benzylcarbamoylamino)ethyl]-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]butanediamide has a molecular weight of 517.65 g/mol, XLogP of 1.56, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(benzylcarbamoylamino)ethyl]-N'-tert-butyl-2-[(4-methylphenyl)sulfonylamino]butanediamide is sourced from PubChem (CID 155535430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).