(2S)-N-[(2S)-3-amino-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide

C23H33N5O3S — CID 172605240

IUPAC(2S)-N-[(2S)-3-amino-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide
SMILESCCC(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C23H33N5O3S/c1-6-18(29)28-20(23(3,4)5)22(31)27-17(11-24)21(30)25-12-15-7-9-16(10-8-15)19-14(2)26-13-32-19/h7-10,13,17,20H,6,11-12,24H2,1-5H3,(H,25,30)(H,27,31)(H,28,29)/t17-,20+/m0/s1
InChIKeyCDUFNRQGJQDIPT-FXAWDEMLSA-N
MW459.62 g/mol
LogP2.12
Rot. Bonds9

About (2S)-N-[(2S)-3-amino-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide

(2S)-N-[(2S)-3-amino-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide (PubChem CID 172605240) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-amino-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-3-amino-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide
PubChem CID172605240
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name(2S)-N-[(2S)-3-amino-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide
SMILESCCC(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C23H33N5O3S/c1-6-18(29)28-20(23(3,4)5)22(31)27-17(11-24)21(30)25-12-15-7-9-16(10-8-15)19-14(2)26-13-32-19/h7-10,13,17,20H,6,11-12,24H2,1-5H3,(H,25,30)(H,27,31)(H,28,29)/t17-,20+/m0/s1
InChIKeyCDUFNRQGJQDIPT-FXAWDEMLSA-N
XLogP2.12
TPSA126.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S)-3-amino-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 163299611
4-hydroxy-2-(methylamino)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pentanamide
CID 123660320
cis-(1R,4S)-2-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 167386086
1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 170920572
(2S,4R)-1-[(2S)-2-(4-aminobutanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 155970206
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 148569293
N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]ethanamine
CID 153380249
(1R)-4-[2-(8-cyclopropyloctanoylamino)-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cycloheptane-1-carboxamide
CID 156820330
[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 139433243
cis-(1R,4S)-2-[(2S)-2-(ethylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 167264244
1-[2-(7-aminoheptanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139033994
(2S,4R)-1-[(2S)-2-(11-aminoundecanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 155292700

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-amino-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide?
The IUPAC name of (2S)-N-[(2S)-3-amino-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide (CID 172605240) is (2S)-N-[(2S)-3-amino-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide.
What is the SMILES notation for (2S)-N-[(2S)-3-amino-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide?
The canonical SMILES for (2S)-N-[(2S)-3-amino-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide is CCC(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-3-amino-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide?
The InChIKey is CDUFNRQGJQDIPT-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-6-18(29)28-20(23(3,4)5)22(31)27-17(11-24)21(30)25-12-15-7-9-16(10-8-15)19-14(2)26-13-32-19/h7-10,13,17,20H,6,11-12,24H2,1-5H3,(H,25,30)(H,27,31)(H,28,29)/t17-,20+/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-amino-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide?
(2S)-N-[(2S)-3-amino-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide has a molecular weight of 459.62 g/mol, XLogP of 2.12, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-amino-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]-1-oxopropan-2-yl]-3,3-dimethyl-2-(propanoylamino)butanamide is sourced from PubChem (CID 172605240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).