3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate

C58H82N5O11P — CID 58842032

About 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate

3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate (PubChem CID 58842032) has the molecular formula C58H82N5O11P and a molecular weight of 1056.29 g/mol. Its IUPAC name is 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate.

Molecular Properties

• Compound Name: 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate
• PubChem CID: 58842032
• Molecular Formula: C58H82N5O11P
• Molecular Weight: 1056.29 g/mol
• Exact Mass: 1055.57
• IUPAC Name: 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate
• SMILES: C=CCOP(=O)(OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)CC)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCOC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H82N5O11P/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-33-54(65)70-37-26-34-59-56(66)52(62-58(68)71-41-50-48-30-22-20-28-46(48)47-29-21-23-31-49(47)50)42-74-75(69,72-36-6-2)73-38-35-60-57(67)55(43(4)7-3)63-53(64)39-44-40-61-51-32-25-24-27-45(44)51/h6,20-25,27-32,40,43,50,52,55,61H,2,5,7-19,26,33-39,41-42H2,1,3-4H3,(H,59,66)(H,60,67)(H,62,68)(H,63,64)/t43-,52?,55-,75?/m0/s1
• InChIKey: ZWKDMEPAXSERJJ-PTBCGBJVSA-N
• XLogP: 11.14
• TPSA: 212.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.29
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate?

The IUPAC name of 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate (CID 58842032) is 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate.

What is the SMILES notation for 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate?

The canonical SMILES for 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate is C=CCOP(=O)(OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)CC)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCOC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate?

The InChIKey is ZWKDMEPAXSERJJ-PTBCGBJVSA-N. The full InChI is InChI=1S/C58H82N5O11P/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-33-54(65)70-37-26-34-59-56(66)52(62-58(68)71-41-50-48-30-22-20-28-46(48)47-29-21-23-31-49(47)50)42-74-75(69,72-36-6-2)73-38-35-60-57(67)55(43(4)7-3)63-53(64)39-44-40-61-51-32-25-24-27-45(44)51/h6,20-25,27-32,40,43,50,52,55,61H,2,5,7-19,26,33-39,41-42H2,1,3-4H3,(H,59,66)(H,60,67)(H,62,68)(H,63,64)/t43-,52?,55-,75?/m0/s1.

What are the key properties of 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate?

3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate has a molecular weight of 1056.29 g/mol, XLogP of 11.14, 38 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy-prop-2-enoxyphosphoryl]oxypropanoyl]amino]propyl hexadecanoate is sourced from PubChem (CID 58842032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).