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

C20H30N4O2S — CID 135347933

IUPAC(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-2-formamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESCC[C@H](C)[C@@H](CN)NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC=O
InChIInChI=1S/C20H30N4O2S/c1-5-13(4)17(10-21)24-20(26)16(22-11-25)9-19-23-15-7-6-14(12(2)3)8-18(15)27-19/h6-8,11-13,16-17H,5,9-10,21H2,1-4H3,(H,22,25)(H,24,26)/t13-,16-,17+/m0/s1
InChIKeyLSSQAPCEJHYVIY-RRQGHBQHSA-N
MW390.55 g/mol
LogP2.57
Rot. Bonds10

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

(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-2-formamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 135347933) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-2-formamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-2-formamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
PubChem CID135347933
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-2-formamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESCC[C@H](C)[C@@H](CN)NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC=O
InChIInChI=1S/C20H30N4O2S/c1-5-13(4)17(10-21)24-20(26)16(22-11-25)9-19-23-15-7-6-14(12(2)3)8-18(15)27-19/h6-8,11-13,16-17H,5,9-10,21H2,1-4H3,(H,22,25)(H,24,26)/t13-,16-,17+/m0/s1
InChIKeyLSSQAPCEJHYVIY-RRQGHBQHSA-N
XLogP2.57
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-2-formamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide with MolForge

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Launch Full Analysis

Related Compounds

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]-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanamide
CID 148995529
(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
2-amino-N-(1-azido-3-methylpentan-2-yl)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 135350701
(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 142455045
N-[(2S)-1-[[(1S)-2-amino-1-cyclohexylethyl]amino]-1-oxo-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propan-2-yl]-2-methylpropanamide
CID 171991119
(2R,5S,6S)-5-[[(2S)-2-acetamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-2-(4-aminobutyl)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-6-methyl-4-oxooctanamide
CID 158261618
(2S)-N-[(3S,4R)-8-cyano-3-methyl-7-oxonon-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]hexanamide
CID 159755020
2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)-N-[1-(prop-2-enoylamino)-3-pyridin-4-ylpropan-2-yl]propanamide
CID 135350674
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
(2S)-N-[(E,3S,4R)-3-methyl-7-oxo-10-piperidin-1-yldec-8-en-4-yl]-4-oxo-2-[(6-propan-2-yl-1,3-benzothiazol-2-yl)methyl]heptanamide
CID 159749847
N-[1-cyclohexyl-2-(prop-2-enoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 135350738

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-2-formamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of (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) is (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-2-formamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-2-formamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-2-formamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is CC[C@H](C)[C@@H](CN)NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC=O.
What is the InChIKey of (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-2-formamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is LSSQAPCEJHYVIY-RRQGHBQHSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-5-13(4)17(10-21)24-20(26)16(22-11-25)9-19-23-15-7-6-14(12(2)3)8-18(15)27-19/h6-8,11-13,16-17H,5,9-10,21H2,1-4H3,(H,22,25)(H,24,26)/t13-,16-,17+/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-2-formamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
(2S)-N-[(2S,3S)-1-amino-3-methylpentan-2-yl]-2-formamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 390.55 g/mol, XLogP of 2.57, 10 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]-2-formamido-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 135347933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).