(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide

C19H27ClN4O2S — CID 148995529

IUPAC(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CN)[C@@H](C)CC
InChIInChI=1S/C19H27ClN4O2S/c1-4-11(3)15(10-21)24-19(26)14(22-17(25)5-2)9-18-23-13-7-6-12(20)8-16(13)27-18/h6-8,11,14-15H,4-5,9-10,21H2,1-3H3,(H,22,25)(H,24,26)/t11-,14-,15+/m0/s1
InChIKeyPYNGFKGLZXIGAX-TUKIKUTGSA-N
MW410.97 g/mol
LogP2.88
Rot. Bonds9

About (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide

(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide (PubChem CID 148995529) has the molecular formula C19H27ClN4O2S and a molecular weight of 410.97 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
PubChem CID148995529
Molecular FormulaC19H27ClN4O2S
Molecular Weight410.97 g/mol
Exact Mass410.15
IUPAC Name(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
SMILESCCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CN)[C@@H](C)CC
InChIInChI=1S/C19H27ClN4O2S/c1-4-11(3)15(10-21)24-19(26)14(22-17(25)5-2)9-18-23-13-7-6-12(20)8-16(13)27-18/h6-8,11,14-15H,4-5,9-10,21H2,1-3H3,(H,22,25)(H,24,26)/t11-,14-,15+/m0/s1
InChIKeyPYNGFKGLZXIGAX-TUKIKUTGSA-N
XLogP2.88
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-aminoethyl)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
CID 153472956
2-acetamido-N-(1-amino-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 135350796
(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-2-formamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 135347933
N-[(2S,3S)-2-[[(2S)-2-(butanoylamino)-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-3-methylpentyl]-2-cyanoprop-2-enamide
CID 148514767
N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
CID 142442809
3-(dimethylamino)-N-[(2S,3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methylpropanamide
CID 167016793
3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide
CID 142442834
N-[(3S)-2-[[(2S)-3-(6-ethyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-methylpentyl]-2-methyl-3-pyrrolidin-1-ylpropanamide
CID 167016489
N-[1-[(1-amino-2-cyclohexylethyl)amino]-3-(6-chloro-1,3-benzothiazol-2-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 174991254
(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-N-[1-(oxan-4-yl)-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)propanamide
CID 142455047
(2S)-N-[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide
CID 142442612
(2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 135347858

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide?
The IUPAC name of (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide (CID 148995529) is (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide is CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CN)[C@@H](C)CC.
What is the InChIKey of (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide?
The InChIKey is PYNGFKGLZXIGAX-TUKIKUTGSA-N. The full InChI is InChI=1S/C19H27ClN4O2S/c1-4-11(3)15(10-21)24-19(26)14(22-17(25)5-2)9-18-23-13-7-6-12(20)8-16(13)27-18/h6-8,11,14-15H,4-5,9-10,21H2,1-3H3,(H,22,25)(H,24,26)/t11-,14-,15+/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide?
(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide has a molecular weight of 410.97 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide is sourced from PubChem (CID 148995529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).