(4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid

C55H102N4O10S — CID 130294945

About (4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid

(4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid (PubChem CID 130294945) has the molecular formula C55H102N4O10S and a molecular weight of 1011.51 g/mol. Its IUPAC name is (4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid
• PubChem CID: 130294945
• Molecular Formula: C55H102N4O10S
• Molecular Weight: 1011.51 g/mol
• Exact Mass: 1010.73
• IUPAC Name: (4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(=O)NC(CC)C(=O)N[C@H](CCC(=O)O)C(N)=O
• InChI: InChI=1S/C55H102N4O10S/c1-5-9-12-15-18-21-22-23-24-27-28-31-34-37-49(60)57-48(55(67)58-46(8-4)54(66)59-47(53(56)65)40-41-50(61)62)44-70-43-45(69-52(64)39-36-33-30-26-20-17-14-11-7-3)42-68-51(63)38-35-32-29-25-19-16-13-10-6-2/h45-48H,5-44H2,1-4H3,(H2,56,65)(H,57,60)(H,58,67)(H,59,66)(H,61,62)/t45-,46?,47-,48+/m1/s1
• InChIKey: AFMYZZFVKFIMRB-FACRBEBBSA-N
• XLogP: 11.71
• TPSA: 220.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 51
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.51
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid (CID 130294945) is (4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(=O)NC(CC)C(=O)N[C@H](CCC(=O)O)C(N)=O.

What is the InChIKey of (4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid?

The InChIKey is AFMYZZFVKFIMRB-FACRBEBBSA-N. The full InChI is InChI=1S/C55H102N4O10S/c1-5-9-12-15-18-21-22-23-24-27-28-31-34-37-49(60)57-48(55(67)58-46(8-4)54(66)59-47(53(56)65)40-41-50(61)62)44-70-43-45(69-52(64)39-36-33-30-26-20-17-14-11-7-3)42-68-51(63)38-35-32-29-25-19-16-13-10-6-2/h45-48H,5-44H2,1-4H3,(H2,56,65)(H,57,60)(H,58,67)(H,59,66)(H,61,62)/t45-,46?,47-,48+/m1/s1.

What are the key properties of (4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid?

(4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid has a molecular weight of 1011.51 g/mol, XLogP of 11.71, 51 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 130294945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).