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-(1-methylindol-3-yl)pentanoate

C41H60N6O7S — CID 122521770

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-(1-methylindol-3-yl)pentanoate
SMILESCOC(=O)[C@@H](C)C[C@H](Cc1cn(C)c2ccccc12)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/C41H60N6O7S/c1-24(2)34(47(9)40(51)36(25(3)4)44-38(50)33-17-13-14-18-45(33)7)21-35(54-27(6)48)39-43-31(23-55-39)37(49)42-29(19-26(5)41(52)53-10)20-28-22-46(8)32-16-12-11-15-30(28)32/h11-12,15-16,22-26,29,33-36H,13-14,17-21H2,1-10H3,(H,42,49)(H,44,50)/t26-,29+,33+,34+,35+,36-/m0/s1
InChIKeyOIJRTDSHYYRZIA-PRHUCGOSSA-N
MW781.03 g/mol
LogP5.28
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-(1-methylindol-3-yl)pentanoate

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-(1-methylindol-3-yl)pentanoate (PubChem CID 122521770) has the molecular formula C41H60N6O7S and a molecular weight of 781.03 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-(1-methylindol-3-yl)pentanoate.

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-(1-methylindol-3-yl)pentanoate
PubChem CID122521770
Molecular FormulaC41H60N6O7S
Molecular Weight781.03 g/mol
Exact Mass780.42
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-(1-methylindol-3-yl)pentanoate
SMILESCOC(=O)[C@@H](C)C[C@H](Cc1cn(C)c2ccccc12)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/C41H60N6O7S/c1-24(2)34(47(9)40(51)36(25(3)4)44-38(50)33-17-13-14-18-45(33)7)21-35(54-27(6)48)39-43-31(23-55-39)37(49)42-29(19-26(5)41(52)53-10)20-28-22-46(8)32-16-12-11-15-30(28)32/h11-12,15-16,22-26,29,33-36H,13-14,17-21H2,1-10H3,(H,42,49)(H,44,50)/t26-,29+,33+,34+,35+,36-/m0/s1
InChIKeyOIJRTDSHYYRZIA-PRHUCGOSSA-N
XLogP5.28
TPSA152.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.03
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(1-methylindol-3-yl)pentanoate 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-(1-methylindol-3-yl)pentanoate?
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-(1-methylindol-3-yl)pentanoate (CID 122521770) 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-(1-methylindol-3-yl)pentanoate.
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-(1-methylindol-3-yl)pentanoate?
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-(1-methylindol-3-yl)pentanoate is COC(=O)[C@@H](C)C[C@H](Cc1cn(C)c2ccccc12)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-(1-methylindol-3-yl)pentanoate?
The InChIKey is OIJRTDSHYYRZIA-PRHUCGOSSA-N. The full InChI is InChI=1S/C41H60N6O7S/c1-24(2)34(47(9)40(51)36(25(3)4)44-38(50)33-17-13-14-18-45(33)7)21-35(54-27(6)48)39-43-31(23-55-39)37(49)42-29(19-26(5)41(52)53-10)20-28-22-46(8)32-16-12-11-15-30(28)32/h11-12,15-16,22-26,29,33-36H,13-14,17-21H2,1-10H3,(H,42,49)(H,44,50)/t26-,29+,33+,34+,35+,36-/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-(1-methylindol-3-yl)pentanoate?
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-(1-methylindol-3-yl)pentanoate has a molecular weight of 781.03 g/mol, XLogP of 5.28, 17 rotatable bonds, 2 hydrogen bond donors, and 11 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-(1-methylindol-3-yl)pentanoate is sourced from PubChem (CID 122521770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).