1-[(2S)-3-[2-[[(5S)-6-amino-5-[[6-amino-2-[[(2S)-6-amino-2-[2,6-bis(hexadecanoylamino)hexanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

C67H126N10O10S — CID 59962836

About 1-[(2S)-3-[2-[[(5S)-6-amino-5-[[6-amino-2-[[(2S)-6-amino-2-[2,6-bis(hexadecanoylamino)hexanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

1-[(2S)-3-[2-[[(5S)-6-amino-5-[[6-amino-2-[[(2S)-6-amino-2-[2,6-bis(hexadecanoylamino)hexanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 59962836) has the molecular formula C67H126N10O10S and a molecular weight of 1263.87 g/mol. Its IUPAC name is 1-[(2S)-3-[2-[[(5S)-6-amino-5-[[6-amino-2-[[(2S)-6-amino-2-[2,6-bis(hexadecanoylamino)hexanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-3-[2-[[(5S)-6-amino-5-[[6-amino-2-[[(2S)-6-amino-2-[2,6-bis(hexadecanoylamino)hexanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 59962836
• Molecular Formula: C67H126N10O10S
• Molecular Weight: 1263.87 g/mol
• Exact Mass: 1262.94
• IUPAC Name: 1-[(2S)-3-[2-[[(5S)-6-amino-5-[[6-amino-2-[[(2S)-6-amino-2-[2,6-bis(hexadecanoylamino)hexanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCCNC(=O)CSC[C@@H](C)C(=O)N1CCCC1C(=O)O)C(N)=O
• InChI: InChI=1S/C67H126N10O10S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-44-59(78)71-48-37-33-42-55(73-60(79)45-29-27-25-23-21-19-17-15-13-11-9-7-5-2)63(82)75-57(41-31-35-47-69)65(84)76-56(40-30-34-46-68)64(83)74-54(62(70)81)39-32-36-49-72-61(80)52-88-51-53(3)66(85)77-50-38-43-58(77)67(86)87/h53-58H,4-52,68-69H2,1-3H3,(H2,70,81)(H,71,78)(H,72,80)(H,73,79)(H,74,83)(H,75,82)(H,76,84)(H,86,87)/t53-,54+,55?,56?,57+,58?/m1/s1
• InChIKey: WZWSNYQBDCQVMU-PINDBJCCSA-N
• XLogP: 9.65
• TPSA: 327.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 60
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1263.87
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[2-[[(5S)-6-amino-5-[[6-amino-2-[[(2S)-6-amino-2-[2,6-bis(hexadecanoylamino)hexanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[(2S)-3-[2-[[(5S)-6-amino-5-[[6-amino-2-[[(2S)-6-amino-2-[2,6-bis(hexadecanoylamino)hexanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (CID 59962836) is 1-[(2S)-3-[2-[[(5S)-6-amino-5-[[6-amino-2-[[(2S)-6-amino-2-[2,6-bis(hexadecanoylamino)hexanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[(2S)-3-[2-[[(5S)-6-amino-5-[[6-amino-2-[[(2S)-6-amino-2-[2,6-bis(hexadecanoylamino)hexanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[(2S)-3-[2-[[(5S)-6-amino-5-[[6-amino-2-[[(2S)-6-amino-2-[2,6-bis(hexadecanoylamino)hexanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)NC(CCCCN)C(=O)N[C@@H](CCCCNC(=O)CSC[C@@H](C)C(=O)N1CCCC1C(=O)O)C(N)=O.

What is the InChIKey of 1-[(2S)-3-[2-[[(5S)-6-amino-5-[[6-amino-2-[[(2S)-6-amino-2-[2,6-bis(hexadecanoylamino)hexanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is WZWSNYQBDCQVMU-PINDBJCCSA-N. The full InChI is InChI=1S/C67H126N10O10S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-44-59(78)71-48-37-33-42-55(73-60(79)45-29-27-25-23-21-19-17-15-13-11-9-7-5-2)63(82)75-57(41-31-35-47-69)65(84)76-56(40-30-34-46-68)64(83)74-54(62(70)81)39-32-36-49-72-61(80)52-88-51-53(3)66(85)77-50-38-43-58(77)67(86)87/h53-58H,4-52,68-69H2,1-3H3,(H2,70,81)(H,71,78)(H,72,80)(H,73,79)(H,74,83)(H,75,82)(H,76,84)(H,86,87)/t53-,54+,55?,56?,57+,58?/m1/s1.

What are the key properties of 1-[(2S)-3-[2-[[(5S)-6-amino-5-[[6-amino-2-[[(2S)-6-amino-2-[2,6-bis(hexadecanoylamino)hexanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?

1-[(2S)-3-[2-[[(5S)-6-amino-5-[[6-amino-2-[[(2S)-6-amino-2-[2,6-bis(hexadecanoylamino)hexanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1263.87 g/mol, XLogP of 9.65, 60 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-[2-[[(5S)-6-amino-5-[[6-amino-2-[[(2S)-6-amino-2-[2,6-bis(hexadecanoylamino)hexanoylamino]hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59962836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).