(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

C63H120N4O10S — CID 173072251

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (PubChem CID 173072251) has the molecular formula C63H120N4O10S and a molecular weight of 1125.74 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• PubChem CID: 173072251
• Molecular Formula: C63H120N4O10S
• Molecular Weight: 1125.74 g/mol
• Exact Mass: 1124.87
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCC)[C@@](CSCC(O)CO)(C(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C63H120N4O10S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46-57(71)63(53-78-52-54(70)50-68,62(77)66-56(51-69)60(74)65-55(61(75)76)45-43-44-49-64)67(58(72)47-41-38-35-32-29-26-23-20-17-14-11-8-5-2)59(73)48-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54-56,68-70H,4-53,64H2,1-3H3,(H,65,74)(H,66,77)(H,75,76)/t54?,55-,56-,63-/m0/s1
• InChIKey: AMCAFPITHDAITR-YARYGTGBSA-N
• XLogP: 13.36
• TPSA: 236.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 59
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1125.74
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (CID 173072251) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is CCCCCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCCCCCC)[C@@](CSCC(O)CO)(C(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The InChIKey is AMCAFPITHDAITR-YARYGTGBSA-N. The full InChI is InChI=1S/C63H120N4O10S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-46-57(71)63(53-78-52-54(70)50-68,62(77)66-56(51-69)60(74)65-55(61(75)76)45-43-44-49-64)67(58(72)47-41-38-35-32-29-26-23-20-17-14-11-8-5-2)59(73)48-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54-56,68-70H,4-53,64H2,1-3H3,(H,65,74)(H,66,77)(H,75,76)/t54?,55-,56-,63-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid has a molecular weight of 1125.74 g/mol, XLogP of 13.36, 59 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[di(hexadecanoyl)amino]-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxooctadecanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 173072251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).