prop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-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]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate

C41H65N5O7S — CID 129207934

IUPACprop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-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]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate
SMILESC=CCOC(=O)[C@@H](C)C[C@H](C[C@@H]1CC=CCC1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1
InChIInChI=1S/C41H65N5O7S/c1-10-21-52-41(51)28(6)22-31(23-30-17-13-12-14-18-30)42-37(48)32-25-54-39(43-32)35(53-29(7)47)24-34(26(3)4)46(9)40(50)36(27(5)11-2)44-38(49)33-19-15-16-20-45(33)8/h10,12-13,25-28,30-31,33-36H,1,11,14-24H2,2-9H3,(H,42,48)(H,44,49)/t27-,28-,30+,31+,33+,34+,35+,36-/m0/s1
InChIKeySHJYVQTYXBGLEP-CLOGTZSMSA-N
MW772.07 g/mol
LogP6.24
Rot. Bonds20

About prop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-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]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate

prop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-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]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate (PubChem CID 129207934) has the molecular formula C41H65N5O7S and a molecular weight of 772.07 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-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]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-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]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate
PubChem CID129207934
Molecular FormulaC41H65N5O7S
Molecular Weight772.07 g/mol
Exact Mass771.46
IUPAC Nameprop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-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]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate
SMILESC=CCOC(=O)[C@@H](C)C[C@H](C[C@@H]1CC=CCC1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1
InChIInChI=1S/C41H65N5O7S/c1-10-21-52-41(51)28(6)22-31(23-30-17-13-12-14-18-30)42-37(48)32-25-54-39(43-32)35(53-29(7)47)24-34(26(3)4)46(9)40(50)36(27(5)11-2)44-38(49)33-19-15-16-20-45(33)8/h10,12-13,25-28,30-31,33-36H,1,11,14-24H2,2-9H3,(H,42,48)(H,44,49)/t27-,28-,30+,31+,33+,34+,35+,36-/m0/s1
InChIKeySHJYVQTYXBGLEP-CLOGTZSMSA-N
XLogP6.24
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.07
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-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]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-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]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate?
The IUPAC name of prop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-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]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate (CID 129207934) is prop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-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]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate.
What is the SMILES notation for prop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-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]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate?
The canonical SMILES for prop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-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]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate is C=CCOC(=O)[C@@H](C)C[C@H](C[C@@H]1CC=CCC1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1.
What is the InChIKey of prop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-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]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate?
The InChIKey is SHJYVQTYXBGLEP-CLOGTZSMSA-N. The full InChI is InChI=1S/C41H65N5O7S/c1-10-21-52-41(51)28(6)22-31(23-30-17-13-12-14-18-30)42-37(48)32-25-54-39(43-32)35(53-29(7)47)24-34(26(3)4)46(9)40(50)36(27(5)11-2)44-38(49)33-19-15-16-20-45(33)8/h10,12-13,25-28,30-31,33-36H,1,11,14-24H2,2-9H3,(H,42,48)(H,44,49)/t27-,28-,30+,31+,33+,34+,35+,36-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-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]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate?
prop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-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]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate has a molecular weight of 772.07 g/mol, XLogP of 6.24, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-4-[[2-[(1R,3R)-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]-5-[(1S)-cyclohex-3-en-1-yl]-2-methylpentanoate is sourced from PubChem (CID 129207934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).