(2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide

C23H25N5O4S — CID 129093845

IUPAC(2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide
SMILESCc1nc(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23)cs1
InChIInChI=1S/C23H25N5O4S/c1-13(21(30)25-11-16-8-5-7-15-6-3-4-9-17(15)16)26-22(31)18(10-20(24)29)28-23(32)19-12-33-14(2)27-19/h3-9,12-13,18H,10-11H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)(H,28,32)/t13-,18-/m0/s1
InChIKeyOHWDYCLCXOVSCA-UGSOOPFHSA-N
MW467.55 g/mol
LogP1.40
Rot. Bonds9

About (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide

(2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide (PubChem CID 129093845) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide
PubChem CID129093845
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name(2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide
SMILESCc1nc(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23)cs1
InChIInChI=1S/C23H25N5O4S/c1-13(21(30)25-11-16-8-5-7-15-6-3-4-9-17(15)16)26-22(31)18(10-20(24)29)28-23(32)19-12-33-14(2)27-19/h3-9,12-13,18H,10-11H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)(H,28,32)/t13-,18-/m0/s1
InChIKeyOHWDYCLCXOVSCA-UGSOOPFHSA-N
XLogP1.40
TPSA143.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-methoxy-1-[[1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 118226803
(2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 118234330
(3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 118226744
2-methyl-N-[(2-methylsulfanylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 110476240
(2S)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[(4-methylphenyl)sulfonylamino]butanediamide
CID 129094803
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-3,4-dioxobutan-2-yl]butanediamide
CID 132819900
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]butanediamide
CID 144886401
(2S)-2-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-amino-4-oxobutanoic acid
CID 63715392
4-[(2S)-3-methoxy-1-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 140782388
ethyl (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]propanoate
CID 94211552
2-methyl-3-(methylamino)-N-(naphthalen-1-ylmethyl)propanamide;hydrochloride
CID 119709567
N-(1-amino-1-hydroxyiminopropan-2-yl)-2-methyl-1,3-thiazole-4-carboxamide
CID 77059386

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide?
The IUPAC name of (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide (CID 129093845) is (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide is Cc1nc(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23)cs1.
What is the InChIKey of (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide?
The InChIKey is OHWDYCLCXOVSCA-UGSOOPFHSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-13(21(30)25-11-16-8-5-7-15-6-3-4-9-17(15)16)26-22(31)18(10-20(24)29)28-23(32)19-12-33-14(2)27-19/h3-9,12-13,18H,10-11H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)(H,28,32)/t13-,18-/m0/s1.
What are the key properties of (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide?
(2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide has a molecular weight of 467.55 g/mol, XLogP of 1.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 129093845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).