(2R,3S)-2-amino-3-methyl-N-[1-[4-methyl-5-(2-propan-2-ylhexanoyl)-1,3-thiazol-2-yl]ethyl]pentanamide

C21H37N3O2S — CID 54170422

IUPAC(2R,3S)-2-amino-3-methyl-N-[1-[4-methyl-5-(2-propan-2-ylhexanoyl)-1,3-thiazol-2-yl]ethyl]pentanamide
SMILESCCCCC(C(=O)c1sc(C(C)NC(=O)[C@H](N)[C@@H](C)CC)nc1C)C(C)C
InChIInChI=1S/C21H37N3O2S/c1-8-10-11-16(12(3)4)18(25)19-14(6)24-21(27-19)15(7)23-20(26)17(22)13(5)9-2/h12-13,15-17H,8-11,22H2,1-7H3,(H,23,26)/t13-,15?,16?,17+/m0/s1
InChIKeyOUQBOCHBADGUSG-YJNKEBTESA-N
MW395.61 g/mol
LogP4.65
Rot. Bonds11

About (2R,3S)-2-amino-3-methyl-N-[1-[4-methyl-5-(2-propan-2-ylhexanoyl)-1,3-thiazol-2-yl]ethyl]pentanamide

(2R,3S)-2-amino-3-methyl-N-[1-[4-methyl-5-(2-propan-2-ylhexanoyl)-1,3-thiazol-2-yl]ethyl]pentanamide (PubChem CID 54170422) has the molecular formula C21H37N3O2S and a molecular weight of 395.61 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-methyl-N-[1-[4-methyl-5-(2-propan-2-ylhexanoyl)-1,3-thiazol-2-yl]ethyl]pentanamide.

Molecular Properties

Compound Name(2R,3S)-2-amino-3-methyl-N-[1-[4-methyl-5-(2-propan-2-ylhexanoyl)-1,3-thiazol-2-yl]ethyl]pentanamide
PubChem CID54170422
Molecular FormulaC21H37N3O2S
Molecular Weight395.61 g/mol
Exact Mass395.26
IUPAC Name(2R,3S)-2-amino-3-methyl-N-[1-[4-methyl-5-(2-propan-2-ylhexanoyl)-1,3-thiazol-2-yl]ethyl]pentanamide
SMILESCCCCC(C(=O)c1sc(C(C)NC(=O)[C@H](N)[C@@H](C)CC)nc1C)C(C)C
InChIInChI=1S/C21H37N3O2S/c1-8-10-11-16(12(3)4)18(25)19-14(6)24-21(27-19)15(7)23-20(26)17(22)13(5)9-2/h12-13,15-17H,8-11,22H2,1-7H3,(H,23,26)/t13-,15?,16?,17+/m0/s1
InChIKeyOUQBOCHBADGUSG-YJNKEBTESA-N
XLogP4.65
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.61
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-3-methyl-N-[1-[4-methyl-5-(2-propan-2-ylhexanoyl)-1,3-thiazol-2-yl]ethyl]pentanamide?
The IUPAC name of (2R,3S)-2-amino-3-methyl-N-[1-[4-methyl-5-(2-propan-2-ylhexanoyl)-1,3-thiazol-2-yl]ethyl]pentanamide (CID 54170422) is (2R,3S)-2-amino-3-methyl-N-[1-[4-methyl-5-(2-propan-2-ylhexanoyl)-1,3-thiazol-2-yl]ethyl]pentanamide.
What is the SMILES notation for (2R,3S)-2-amino-3-methyl-N-[1-[4-methyl-5-(2-propan-2-ylhexanoyl)-1,3-thiazol-2-yl]ethyl]pentanamide?
The canonical SMILES for (2R,3S)-2-amino-3-methyl-N-[1-[4-methyl-5-(2-propan-2-ylhexanoyl)-1,3-thiazol-2-yl]ethyl]pentanamide is CCCCC(C(=O)c1sc(C(C)NC(=O)[C@H](N)[C@@H](C)CC)nc1C)C(C)C.
What is the InChIKey of (2R,3S)-2-amino-3-methyl-N-[1-[4-methyl-5-(2-propan-2-ylhexanoyl)-1,3-thiazol-2-yl]ethyl]pentanamide?
The InChIKey is OUQBOCHBADGUSG-YJNKEBTESA-N. The full InChI is InChI=1S/C21H37N3O2S/c1-8-10-11-16(12(3)4)18(25)19-14(6)24-21(27-19)15(7)23-20(26)17(22)13(5)9-2/h12-13,15-17H,8-11,22H2,1-7H3,(H,23,26)/t13-,15?,16?,17+/m0/s1.
What are the key properties of (2R,3S)-2-amino-3-methyl-N-[1-[4-methyl-5-(2-propan-2-ylhexanoyl)-1,3-thiazol-2-yl]ethyl]pentanamide?
(2R,3S)-2-amino-3-methyl-N-[1-[4-methyl-5-(2-propan-2-ylhexanoyl)-1,3-thiazol-2-yl]ethyl]pentanamide has a molecular weight of 395.61 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-3-methyl-N-[1-[4-methyl-5-(2-propan-2-ylhexanoyl)-1,3-thiazol-2-yl]ethyl]pentanamide is sourced from PubChem (CID 54170422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).