methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-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

C37H55N5O7S — CID 142601543

IUPACmethyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-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)CC[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)C(C)C)OC(C)=O)n1
InChIInChI=1S/C37H55N5O7S/c1-23(2)30(42(7)37(47)33(24(3)4)40-35(46)29-16-12-13-19-41(29)6)21-31(49-25(5)43)36-39-28(22-50-36)34(45)38-27(17-18-32(44)48-8)20-26-14-10-9-11-15-26/h9-11,14-15,22-24,27,29-31,33H,12-13,16-21H2,1-8H3,(H,38,45)(H,40,46)/t27-,29-,30-,31-,33+/m1/s1
InChIKeyBQBLFJCGWLKFSX-PTXWAVMNSA-N
MW713.94 g/mol
LogP4.54
Rot. Bonds17

About methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-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 (4R)-4-[[2-[(1R,3R)-1-acetyloxy-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 142601543) has the molecular formula C37H55N5O7S and a molecular weight of 713.94 g/mol. Its IUPAC name is methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-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 (4R)-4-[[2-[(1R,3R)-1-acetyloxy-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 CID142601543
Molecular FormulaC37H55N5O7S
Molecular Weight713.94 g/mol
Exact Mass713.38
IUPAC Namemethyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-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)CC[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)C(C)C)OC(C)=O)n1
InChIInChI=1S/C37H55N5O7S/c1-23(2)30(42(7)37(47)33(24(3)4)40-35(46)29-16-12-13-19-41(29)6)21-31(49-25(5)43)36-39-28(22-50-36)34(45)38-27(17-18-32(44)48-8)20-26-14-10-9-11-15-26/h9-11,14-15,22-24,27,29-31,33H,12-13,16-21H2,1-8H3,(H,38,45)(H,40,46)/t27-,29-,30-,31-,33+/m1/s1
InChIKeyBQBLFJCGWLKFSX-PTXWAVMNSA-N
XLogP4.54
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.94
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-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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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-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 (4R)-4-[[2-[(1R,3R)-1-acetyloxy-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 142601543) is methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-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 (4R)-4-[[2-[(1R,3R)-1-acetyloxy-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 (4R)-4-[[2-[(1R,3R)-1-acetyloxy-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)CC[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)C(C)C)OC(C)=O)n1.
What is the InChIKey of methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-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 BQBLFJCGWLKFSX-PTXWAVMNSA-N. The full InChI is InChI=1S/C37H55N5O7S/c1-23(2)30(42(7)37(47)33(24(3)4)40-35(46)29-16-12-13-19-41(29)6)21-31(49-25(5)43)36-39-28(22-50-36)34(45)38-27(17-18-32(44)48-8)20-26-14-10-9-11-15-26/h9-11,14-15,22-24,27,29-31,33H,12-13,16-21H2,1-8H3,(H,38,45)(H,40,46)/t27-,29-,30-,31-,33+/m1/s1.
What are the key properties of methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-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 (4R)-4-[[2-[(1R,3R)-1-acetyloxy-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 713.94 g/mol, XLogP of 4.54, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-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 142601543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).