[[(2S)-4-(tert-butylamino)-1,4-dioxo-1-[2-[(4-phenylpyridine-2-carbonyl)amino]ethylamino]butan-2-yl]amino] 4-methylbenzenesulfinate

C29H35N5O5S — CID 129048304

IUPAC[[(2S)-4-(tert-butylamino)-1,4-dioxo-1-[2-[(4-phenylpyridine-2-carbonyl)amino]ethylamino]butan-2-yl]amino] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)ON[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cc(-c3ccccc3)ccn2)cc1
InChIInChI=1S/C29H35N5O5S/c1-20-10-12-23(13-11-20)40(38)39-34-25(19-26(35)33-29(2,3)4)28(37)32-17-16-31-27(36)24-18-22(14-15-30-24)21-8-6-5-7-9-21/h5-15,18,25,34H,16-17,19H2,1-4H3,(H,31,36)(H,32,37)(H,33,35)/t25-,40?/m0/s1
InChIKeyUTQFJLYRNUZIIL-VYKQZUBZSA-N
MW565.70 g/mol
LogP2.82
Rot. Bonds12

About [[(2S)-4-(tert-butylamino)-1,4-dioxo-1-[2-[(4-phenylpyridine-2-carbonyl)amino]ethylamino]butan-2-yl]amino] 4-methylbenzenesulfinate

[[(2S)-4-(tert-butylamino)-1,4-dioxo-1-[2-[(4-phenylpyridine-2-carbonyl)amino]ethylamino]butan-2-yl]amino] 4-methylbenzenesulfinate (PubChem CID 129048304) has the molecular formula C29H35N5O5S and a molecular weight of 565.70 g/mol. Its IUPAC name is [[(2S)-4-(tert-butylamino)-1,4-dioxo-1-[2-[(4-phenylpyridine-2-carbonyl)amino]ethylamino]butan-2-yl]amino] 4-methylbenzenesulfinate.

Molecular Properties

Compound Name[[(2S)-4-(tert-butylamino)-1,4-dioxo-1-[2-[(4-phenylpyridine-2-carbonyl)amino]ethylamino]butan-2-yl]amino] 4-methylbenzenesulfinate
PubChem CID129048304
Molecular FormulaC29H35N5O5S
Molecular Weight565.70 g/mol
Exact Mass565.24
IUPAC Name[[(2S)-4-(tert-butylamino)-1,4-dioxo-1-[2-[(4-phenylpyridine-2-carbonyl)amino]ethylamino]butan-2-yl]amino] 4-methylbenzenesulfinate
SMILESCc1ccc(S(=O)ON[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cc(-c3ccccc3)ccn2)cc1
InChIInChI=1S/C29H35N5O5S/c1-20-10-12-23(13-11-20)40(38)39-34-25(19-26(35)33-29(2,3)4)28(37)32-17-16-31-27(36)24-18-22(14-15-30-24)21-8-6-5-7-9-21/h5-15,18,25,34H,16-17,19H2,1-4H3,(H,31,36)(H,32,37)(H,33,35)/t25-,40?/m0/s1
InChIKeyUTQFJLYRNUZIIL-VYKQZUBZSA-N
XLogP2.82
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[(2S)-4-(tert-butylamino)-1,4-dioxo-1-[2-[(4-phenylpyridine-2-carbonyl)amino]ethylamino]butan-2-yl]amino] 4-methylbenzenesulfinate with MolForge

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Related Compounds

methyl 4-(4-phenylphenyl)pyridine-2-carboxylate
CID 70853401
[3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid
CID 170356035
(2S)-N'-tert-butyl-N-[2-[(2-hydroxybenzoyl)amino]ethyl]-2-(4-methylphenyl)sulfonylbutanediamide
CID 129048043
4-amino-N-[2-(tert-butylamino)-2-oxoethyl]pyridine-2-carboxamide
CID 113293311
5-phenyl-N-[3-[(4-phenylpyridine-2-carbonyl)amino]propyl]-1,2-oxazole-3-carboxamide
CID 118877021
4-phenyl-N-[3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propyl]pyridine-2-carboxamide
CID 131990295
N-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide
CID 129047958
N-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]ethyl]-4-methylbenzamide
CID 60966159
methyl 2-[[4-(4-chlorophenyl)pyridine-2-carbonyl]amino]acetate
CID 24891148
4-N-tert-butyl-2-N-[2-(4-methoxyphenoxy)ethyl]pyridine-2,4-dicarboxamide
CID 109089109
4-N-tert-butyl-2-N-prop-2-enylpyridine-2,4-dicarboxamide
CID 109079060
4-N-(2-methoxy-5-methylphenyl)-2-N-(2-phenylethyl)pyridine-2,4-dicarboxamide
CID 109087816

Frequently Asked Questions

What is the IUPAC name of [[(2S)-4-(tert-butylamino)-1,4-dioxo-1-[2-[(4-phenylpyridine-2-carbonyl)amino]ethylamino]butan-2-yl]amino] 4-methylbenzenesulfinate?
The IUPAC name of [[(2S)-4-(tert-butylamino)-1,4-dioxo-1-[2-[(4-phenylpyridine-2-carbonyl)amino]ethylamino]butan-2-yl]amino] 4-methylbenzenesulfinate (CID 129048304) is [[(2S)-4-(tert-butylamino)-1,4-dioxo-1-[2-[(4-phenylpyridine-2-carbonyl)amino]ethylamino]butan-2-yl]amino] 4-methylbenzenesulfinate.
What is the SMILES notation for [[(2S)-4-(tert-butylamino)-1,4-dioxo-1-[2-[(4-phenylpyridine-2-carbonyl)amino]ethylamino]butan-2-yl]amino] 4-methylbenzenesulfinate?
The canonical SMILES for [[(2S)-4-(tert-butylamino)-1,4-dioxo-1-[2-[(4-phenylpyridine-2-carbonyl)amino]ethylamino]butan-2-yl]amino] 4-methylbenzenesulfinate is Cc1ccc(S(=O)ON[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cc(-c3ccccc3)ccn2)cc1.
What is the InChIKey of [[(2S)-4-(tert-butylamino)-1,4-dioxo-1-[2-[(4-phenylpyridine-2-carbonyl)amino]ethylamino]butan-2-yl]amino] 4-methylbenzenesulfinate?
The InChIKey is UTQFJLYRNUZIIL-VYKQZUBZSA-N. The full InChI is InChI=1S/C29H35N5O5S/c1-20-10-12-23(13-11-20)40(38)39-34-25(19-26(35)33-29(2,3)4)28(37)32-17-16-31-27(36)24-18-22(14-15-30-24)21-8-6-5-7-9-21/h5-15,18,25,34H,16-17,19H2,1-4H3,(H,31,36)(H,32,37)(H,33,35)/t25-,40?/m0/s1.
What are the key properties of [[(2S)-4-(tert-butylamino)-1,4-dioxo-1-[2-[(4-phenylpyridine-2-carbonyl)amino]ethylamino]butan-2-yl]amino] 4-methylbenzenesulfinate?
[[(2S)-4-(tert-butylamino)-1,4-dioxo-1-[2-[(4-phenylpyridine-2-carbonyl)amino]ethylamino]butan-2-yl]amino] 4-methylbenzenesulfinate has a molecular weight of 565.70 g/mol, XLogP of 2.82, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-4-(tert-butylamino)-1,4-dioxo-1-[2-[(4-phenylpyridine-2-carbonyl)amino]ethylamino]butan-2-yl]amino] 4-methylbenzenesulfinate is sourced from PubChem (CID 129048304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).