methyl (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate

C60H102N6O10S3 — CID 11815168

About methyl (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate

methyl (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (PubChem CID 11815168) has the molecular formula C60H102N6O10S3 and a molecular weight of 1163.71 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
• PubChem CID: 11815168
• Molecular Formula: C60H102N6O10S3
• Molecular Weight: 1163.71 g/mol
• Exact Mass: 1162.68
• IUPAC Name: methyl (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
• SMILES: C=CCOC(=O)N[C@@H](CSC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC
• InChI: InChI=1S/C60H102N6O10S3/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-33-54(68)79-43-50(65-60(74)76-37-12-2)56(70)63-48(35-38-77-10)55(69)61-41-53(67)62-49(40-45(5)6)58(72)66-36-27-32-52(66)57(71)64-51(59(73)75-9)42-78-39-34-47(8)31-26-30-46(7)29-25-28-44(3)4/h12,28,30,34,45,48-52H,2,11,13-27,29,31-33,35-43H2,1,3-10H3,(H,61,69)(H,62,67)(H,63,70)(H,64,71)(H,65,74)/b46-30+,47-34+/t48-,49-,50-,51-,52-/m0/s1
• InChIKey: KAWCPBPEPHEUQT-SFORYILHSA-N
• XLogP: 10.69
• TPSA: 218.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 44
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.71
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?

The IUPAC name of methyl (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (CID 11815168) is methyl (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.

What is the SMILES notation for methyl (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?

The canonical SMILES for methyl (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is C=CCOC(=O)N[C@@H](CSC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC.

What is the InChIKey of methyl (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?

The InChIKey is KAWCPBPEPHEUQT-SFORYILHSA-N. The full InChI is InChI=1S/C60H102N6O10S3/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-33-54(68)79-43-50(65-60(74)76-37-12-2)56(70)63-48(35-38-77-10)55(69)61-41-53(67)62-49(40-45(5)6)58(72)66-36-27-32-52(66)57(71)64-51(59(73)75-9)42-78-39-34-47(8)31-26-30-46(7)29-25-28-44(3)4/h12,28,30,34,45,48-52H,2,11,13-27,29,31-33,35-43H2,1,3-10H3,(H,61,69)(H,62,67)(H,63,70)(H,64,71)(H,65,74)/b46-30+,47-34+/t48-,49-,50-,51-,52-/m0/s1.

What are the key properties of methyl (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?

methyl (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate has a molecular weight of 1163.71 g/mol, XLogP of 10.69, 44 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is sourced from PubChem (CID 11815168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).