methyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate

C36H55N5O5S — CID 156516265

IUPACmethyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
SMILESCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc(CCC(C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)C(C)C)n1
InChIInChI=1S/C36H55N5O5S/c1-23(2)29(41(7)35(44)32(24(3)4)39-34(43)30-16-12-13-19-40(30)6)17-18-31-38-28(22-47-31)33(42)37-27(20-25(5)36(45)46-8)21-26-14-10-9-11-15-26/h9-11,14-15,22-25,27,29-30,32H,12-13,16-21H2,1-8H3,(H,37,42)(H,39,43)/t25-,27+,29?,30+,32-/m0/s1
InChIKeyRWIHPZQNJVUHIP-MCTZIPJESA-N
MW669.93 g/mol
LogP4.72
Rot. Bonds16

About methyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate

methyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate (PubChem CID 156516265) has the molecular formula C36H55N5O5S and a molecular weight of 669.93 g/mol. Its IUPAC name is methyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
PubChem CID156516265
Molecular FormulaC36H55N5O5S
Molecular Weight669.93 g/mol
Exact Mass669.39
IUPAC Namemethyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
SMILESCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc(CCC(C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)C(C)C)n1
InChIInChI=1S/C36H55N5O5S/c1-23(2)29(41(7)35(44)32(24(3)4)39-34(43)30-16-12-13-19-40(30)6)17-18-31-38-28(22-47-31)33(42)37-27(20-25(5)36(45)46-8)21-26-14-10-9-11-15-26/h9-11,14-15,22-25,27,29-30,32H,12-13,16-21H2,1-8H3,(H,37,42)(H,39,43)/t25-,27+,29?,30+,32-/m0/s1
InChIKeyRWIHPZQNJVUHIP-MCTZIPJESA-N
XLogP4.72
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.93
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-4-[[2-[4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 74947484
methyl (2S,4R)-4-[[2-[3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516332
methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521392
4-[[2-[5-acetyloxy-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 68726498
(2S,4R)-4-[[2-[(1R)-1-hydroxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 156516056
(4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid
CID 91330612
(E,4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid
CID 70918785
benzyl (2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 102162024
(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]-1-propanoyloxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
CID 156516331
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-cyclobutyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521615
(2S,4R)-4-[[2-[3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 138553222
(2S,4R)-4-[[2-[(1S,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138456077

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate?
The IUPAC name of methyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate (CID 156516265) is methyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate.
What is the SMILES notation for methyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate?
The canonical SMILES for methyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate is COC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc(CCC(C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)C(C)C)n1.
What is the InChIKey of methyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate?
The InChIKey is RWIHPZQNJVUHIP-MCTZIPJESA-N. The full InChI is InChI=1S/C36H55N5O5S/c1-23(2)29(41(7)35(44)32(24(3)4)39-34(43)30-16-12-13-19-40(30)6)17-18-31-38-28(22-47-31)33(42)37-27(20-25(5)36(45)46-8)21-26-14-10-9-11-15-26/h9-11,14-15,22-25,27,29-30,32H,12-13,16-21H2,1-8H3,(H,37,42)(H,39,43)/t25-,27+,29?,30+,32-/m0/s1.
What are the key properties of methyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate?
methyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate has a molecular weight of 669.93 g/mol, XLogP of 4.72, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-2-methyl-4-[[2-[4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate is sourced from PubChem (CID 156516265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).