(2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide

C30H37ClN4O3S — CID 57108241

IUPAC(2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide
SMILESCC(C)C[C@H](NC(=O)CCCCCS)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C30H37ClN4O3S/c1-20(2)18-25(33-27(36)11-4-3-5-17-39)29(37)35-26(19-21-12-14-23(31)15-13-21)30(38)34-24-10-6-8-22-9-7-16-32-28(22)24/h6-10,12-16,20,25-26,39H,3-5,11,17-19H2,1-2H3,(H,33,36)(H,34,38)(H,35,37)/t25-,26-/m0/s1
InChIKeyCJSHWXQJRVGDBR-UIOOFZCWSA-N
MW569.17 g/mol
LogP5.58
Rot. Bonds14

About (2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide

(2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide (PubChem CID 57108241) has the molecular formula C30H37ClN4O3S and a molecular weight of 569.17 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide
PubChem CID57108241
Molecular FormulaC30H37ClN4O3S
Molecular Weight569.17 g/mol
Exact Mass568.23
IUPAC Name(2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide
SMILESCC(C)C[C@H](NC(=O)CCCCCS)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C30H37ClN4O3S/c1-20(2)18-25(33-27(36)11-4-3-5-17-39)29(37)35-26(19-21-12-14-23(31)15-13-21)30(38)34-24-10-6-8-22-9-7-16-32-28(22)24/h6-10,12-16,20,25-26,39H,3-5,11,17-19H2,1-2H3,(H,33,36)(H,34,38)(H,35,37)/t25-,26-/m0/s1
InChIKeyCJSHWXQJRVGDBR-UIOOFZCWSA-N
XLogP5.58
TPSA100.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.17
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide with MolForge

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Related Compounds

3-(3,4-dihydroxyphenyl)-2-methyl-N-quinolin-8-ylpropanamide
CID 84578370
2-(4-chlorophenyl)-N-(quinolin-8-ylcarbamothioyl)acetamide
CID 4006283
2-methyl-5-phenyl-N-quinolin-8-ylpentanamide
CID 175900489
(3R)-3-methyl-4-phenyl-N-quinolin-8-ylbutanamide
CID 122231949
1-(4-chloro-2-methylphenyl)-3-quinolin-8-ylurea
CID 108991844
1-(2-hydroxypropyl)-3-quinolin-8-ylurea
CID 47032842
(2S)-2-amino-3-methyl-N-quinolin-8-ylbutanamide
CID 22690765
2-(2,4-dichlorophenoxy)-N-quinolin-8-ylacetamide
CID 2180532
N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide
CID 102178838
(9E,12E)-N-quinolin-8-yloctadeca-9,12-dienamide
CID 162681597
4-(2-chlorophenyl)-N-quinolin-8-ylpentanamide
CID 121339507
3-(2,5-dichloroanilino)-N-quinolin-8-ylpropanamide
CID 109042389

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide?
The IUPAC name of (2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide (CID 57108241) is (2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide?
The canonical SMILES for (2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide is CC(C)C[C@H](NC(=O)CCCCCS)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1cccc2cccnc12.
What is the InChIKey of (2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide?
The InChIKey is CJSHWXQJRVGDBR-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H37ClN4O3S/c1-20(2)18-25(33-27(36)11-4-3-5-17-39)29(37)35-26(19-21-12-14-23(31)15-13-21)30(38)34-24-10-6-8-22-9-7-16-32-28(22)24/h6-10,12-16,20,25-26,39H,3-5,11,17-19H2,1-2H3,(H,33,36)(H,34,38)(H,35,37)/t25-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide?
(2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide has a molecular weight of 569.17 g/mol, XLogP of 5.58, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-(quinolin-8-ylamino)propan-2-yl]-4-methyl-2-(6-sulfanylhexanoylamino)pentanamide is sourced from PubChem (CID 57108241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).