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

C78H139N9O12S4 — CID 101090579

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

methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (PubChem CID 101090579) has the molecular formula C78H139N9O12S4 and a molecular weight of 1523.29 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
• PubChem CID: 101090579
• Molecular Formula: C78H139N9O12S4
• Molecular Weight: 1523.29 g/mol
• Exact Mass: 1521.94
• IUPAC Name: methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)SC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC
• InChI: InChI=1S/C78H139N9O12S4/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-46-70(90)102-57-66(82-69(89)54-81-72(92)62-45-39-51-80-62)76(96)84-64(49-52-100-8)74(94)85-65(55-88)75(95)86-67(58-103-71(91)47-34-32-30-28-26-24-22-20-18-16-14-12-10-2)77(97)83-63(44-35-36-50-79)73(93)87-68(78(98)99-7)56-101-53-48-61(6)43-38-42-60(5)41-37-40-59(3)4/h40,42,48,62-68,80,88H,9-39,41,43-47,49-58,79H2,1-8H3,(H,81,92)(H,82,89)(H,83,97)(H,84,96)(H,85,94)(H,86,95)(H,87,93)/b60-42+,61-48+/t62-,63-,64-,65-,66-,67-,68-/m0/s1
• InChIKey: SNEILLMQWDINAY-MJXNVFCXSA-N
• XLogP: 12.45
• TPSA: 322.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 65
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1523.29
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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)-6-amino-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?

The IUPAC name of methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate (CID 101090579) is methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate.

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

The canonical SMILES for methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is CCCCCCCCCCCCCCCC(=O)SC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=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)-6-amino-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate?

The InChIKey is SNEILLMQWDINAY-MJXNVFCXSA-N. The full InChI is InChI=1S/C78H139N9O12S4/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-46-70(90)102-57-66(82-69(89)54-81-72(92)62-45-39-51-80-62)76(96)84-64(49-52-100-8)74(94)85-65(55-88)75(95)86-67(58-103-71(91)47-34-32-30-28-26-24-22-20-18-16-14-12-10-2)77(97)83-63(44-35-36-50-79)73(93)87-68(78(98)99-7)56-101-53-48-61(6)43-38-42-60(5)41-37-40-59(3)4/h40,42,48,62-68,80,88H,9-39,41,43-47,49-58,79H2,1-8H3,(H,81,92)(H,82,89)(H,83,97)(H,84,96)(H,85,94)(H,86,95)(H,87,93)/b60-42+,61-48+/t62-,63-,64-,65-,66-,67-,68-/m0/s1.

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

methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate has a molecular weight of 1523.29 g/mol, XLogP of 12.45, 65 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2S)-6-amino-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-hexadecanoylsulfanyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate is sourced from PubChem (CID 101090579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).