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

C36H53N5O7S — CID 155813438

IUPACethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
SMILESCCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H]2CCCCN2C)OC(C)=O)n1
InChIInChI=1S/C36H53N5O7S/c1-8-47-36(46)24(4)18-27(19-26-14-10-9-11-15-26)38-33(44)28-22-49-35(39-28)31(48-25(5)42)20-30(23(2)3)41(7)32(43)21-37-34(45)29-16-12-13-17-40(29)6/h9-11,14-15,22-24,27,29-31H,8,12-13,16-21H2,1-7H3,(H,37,45)(H,38,44)/t24-,27+,29+,30+,31+/m0/s1
InChIKeyXNOPBUIVPLOUOX-NWYFSMRYSA-N
MW699.92 g/mol
LogP4.15
Rot. Bonds17

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

ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 155813438) has the molecular formula C36H53N5O7S and a molecular weight of 699.92 g/mol. Its IUPAC name is ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
PubChem CID155813438
Molecular FormulaC36H53N5O7S
Molecular Weight699.92 g/mol
Exact Mass699.37
IUPAC Nameethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
SMILESCCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H]2CCCCN2C)OC(C)=O)n1
InChIInChI=1S/C36H53N5O7S/c1-8-47-36(46)24(4)18-27(19-26-14-10-9-11-15-26)38-33(44)28-22-49-35(39-28)31(48-25(5)42)20-30(23(2)3)41(7)32(43)21-37-34(45)29-16-12-13-17-40(29)6/h9-11,14-15,22-24,27,29-31H,8,12-13,16-21H2,1-7H3,(H,37,45)(H,38,44)/t24-,27+,29+,30+,31+/m0/s1
InChIKeyXNOPBUIVPLOUOX-NWYFSMRYSA-N
XLogP4.15
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.92
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The IUPAC name of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 155813438) is ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.
What is the SMILES notation for ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The canonical SMILES for ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is CCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H]2CCCCN2C)OC(C)=O)n1.
What is the InChIKey of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
The InChIKey is XNOPBUIVPLOUOX-NWYFSMRYSA-N. The full InChI is InChI=1S/C36H53N5O7S/c1-8-47-36(46)24(4)18-27(19-26-14-10-9-11-15-26)38-33(44)28-22-49-35(39-28)31(48-25(5)42)20-30(23(2)3)41(7)32(43)21-37-34(45)29-16-12-13-17-40(29)6/h9-11,14-15,22-24,27,29-31H,8,12-13,16-21H2,1-7H3,(H,37,45)(H,38,44)/t24-,27+,29+,30+,31+/m0/s1.
What are the key properties of ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?
ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 699.92 g/mol, XLogP of 4.15, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 155813438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).