(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]pentanamide

C23H35N5O5S — CID 71508836

IUPAC(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]pentanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nccs1)C(C)C
InChIInChI=1S/C23H35N5O5S/c1-12(2)10-17(28-22(33)18(13(3)4)26-14(5)29)21(32)27-16(11-15-6-7-24-20(15)31)19(30)23-25-8-9-34-23/h8-9,12-13,15-18H,6-7,10-11H2,1-5H3,(H,24,31)(H,26,29)(H,27,32)(H,28,33)/t15-,16-,17-,18-/m0/s1
InChIKeyJYWBLHJSVXAUSS-XSLAGTTESA-N
MW493.63 g/mol
LogP1.03
Rot. Bonds12

About (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]pentanamide

(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]pentanamide (PubChem CID 71508836) has the molecular formula C23H35N5O5S and a molecular weight of 493.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]pentanamide
PubChem CID71508836
Molecular FormulaC23H35N5O5S
Molecular Weight493.63 g/mol
Exact Mass493.24
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]pentanamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nccs1)C(C)C
InChIInChI=1S/C23H35N5O5S/c1-12(2)10-17(28-22(33)18(13(3)4)26-14(5)29)21(32)27-16(11-15-6-7-24-20(15)31)19(30)23-25-8-9-34-23/h8-9,12-13,15-18H,6-7,10-11H2,1-5H3,(H,24,31)(H,26,29)(H,27,32)(H,28,33)/t15-,16-,17-,18-/m0/s1
InChIKeyJYWBLHJSVXAUSS-XSLAGTTESA-N
XLogP1.03
TPSA146.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]pentanamide with MolForge

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Related Compounds

Ac-Lys-Gln-Leu-Arg-thiazol-2-yl
CID 118721642
Ac-Arg-Gln-Leu-Arg-thiazol-2-yl
CID 118721647
(2R,3R)-N^1^-((1S)-2,2-Dimethyl-1-(methylcarbamoyl)propyl)-N^4^-hydroxy-2-(2-methylpropyl)-3-(((1,3-thiazol-2-ylcarbonyl)amino)methyl)butanediamide
CID 42609673
Ac-Lys-Arg-Leu-Arg-thiazol-2-yl
CID 118721649
Ac-Arg-Lys-Leu-Arg-thiazol-2-yl
CID 118721659
Ac-Lys-Gln-Leu-D-Arg-thiazol-2-yl
CID 127042186
(2S)-2-amino-2-cyclohexyl-1-[(2S)-2-(1,3-thiazole-2-carbonyl)pyrrolidin-1-yl]ethanone
CID 10245529
[(S)-1-((2S,3aS,7aS)-Octahydro-indole-2-carbonyl)-pyrrolidin-2-yl]-thiazol-2-yl-methanone; hydrochloride
CID 10336929
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11479066
(6S,8aS)-2-(3-cyclohexylpropanoyl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44338606
Ac-Gln-Leu-Arg-thiazol-2-yl
CID 127042541
Ac-Gln-Leu-D-Arg-thiazol-2-yl
CID 127042542

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]pentanamide (CID 71508836) is (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]pentanamide is CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nccs1)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]pentanamide?
The InChIKey is JYWBLHJSVXAUSS-XSLAGTTESA-N. The full InChI is InChI=1S/C23H35N5O5S/c1-12(2)10-17(28-22(33)18(13(3)4)26-14(5)29)21(32)27-16(11-15-6-7-24-20(15)31)19(30)23-25-8-9-34-23/h8-9,12-13,15-18H,6-7,10-11H2,1-5H3,(H,24,31)(H,26,29)(H,27,32)(H,28,33)/t15-,16-,17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]pentanamide?
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]pentanamide has a molecular weight of 493.63 g/mol, XLogP of 1.03, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]-1-(1,3-thiazol-2-yl)propan-2-yl]pentanamide is sourced from PubChem (CID 71508836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).