methyl (2S,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]-2-methyl-5-phenylpentanoate

C38H57N5O7S — CID 122521587

IUPACmethyl (2S,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]-2-methyl-5-phenylpentanoate
SMILESCOC(=O)[C@@H](C)C[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/C38H57N5O7S/c1-23(2)31(43(8)37(47)33(24(3)4)41-35(46)30-17-13-14-18-42(30)7)21-32(50-26(6)44)36-40-29(22-51-36)34(45)39-28(19-25(5)38(48)49-9)20-27-15-11-10-12-16-27/h10-12,15-16,22-25,28,30-33H,13-14,17-21H2,1-9H3,(H,39,45)(H,41,46)/t25-,28+,30+,31+,32+,33-/m0/s1
InChIKeyCDCLEXKRVZGCDZ-MRHPGVARSA-N
MW727.97 g/mol
LogP4.79
Rot. Bonds17

About methyl (2S,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]-2-methyl-5-phenylpentanoate

methyl (2S,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]-2-methyl-5-phenylpentanoate (PubChem CID 122521587) has the molecular formula C38H57N5O7S and a molecular weight of 727.97 g/mol. Its IUPAC name is methyl (2S,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]-2-methyl-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (2S,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]-2-methyl-5-phenylpentanoate
PubChem CID122521587
Molecular FormulaC38H57N5O7S
Molecular Weight727.97 g/mol
Exact Mass727.40
IUPAC Namemethyl (2S,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]-2-methyl-5-phenylpentanoate
SMILESCOC(=O)[C@@H](C)C[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/C38H57N5O7S/c1-23(2)31(43(8)37(47)33(24(3)4)41-35(46)30-17-13-14-18-42(30)7)21-32(50-26(6)44)36-40-29(22-51-36)34(45)39-28(19-25(5)38(48)49-9)20-27-15-11-10-12-16-27/h10-12,15-16,22-25,28,30-33H,13-14,17-21H2,1-9H3,(H,39,45)(H,41,46)/t25-,28+,30+,31+,32+,33-/m0/s1
InChIKeyCDCLEXKRVZGCDZ-MRHPGVARSA-N
XLogP4.79
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.97
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (2S,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]-2-methyl-5-phenylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,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]-2-methyl-5-phenylpentanoate?
The IUPAC name of methyl (2S,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]-2-methyl-5-phenylpentanoate (CID 122521587) is methyl (2S,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]-2-methyl-5-phenylpentanoate.
What is the SMILES notation for methyl (2S,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]-2-methyl-5-phenylpentanoate?
The canonical SMILES for methyl (2S,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]-2-methyl-5-phenylpentanoate is COC(=O)[C@@H](C)C[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 (2S,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]-2-methyl-5-phenylpentanoate?
The InChIKey is CDCLEXKRVZGCDZ-MRHPGVARSA-N. The full InChI is InChI=1S/C38H57N5O7S/c1-23(2)31(43(8)37(47)33(24(3)4)41-35(46)30-17-13-14-18-42(30)7)21-32(50-26(6)44)36-40-29(22-51-36)34(45)39-28(19-25(5)38(48)49-9)20-27-15-11-10-12-16-27/h10-12,15-16,22-25,28,30-33H,13-14,17-21H2,1-9H3,(H,39,45)(H,41,46)/t25-,28+,30+,31+,32+,33-/m0/s1.
What are the key properties of methyl (2S,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]-2-methyl-5-phenylpentanoate?
methyl (2S,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]-2-methyl-5-phenylpentanoate has a molecular weight of 727.97 g/mol, XLogP of 4.79, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,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]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 122521587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).