2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;carbon dioxide

C70H88N8O14S — CID 157172716

About 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;carbon dioxide

2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;carbon dioxide (PubChem CID 157172716) has the molecular formula C70H88N8O14S and a molecular weight of 1297.58 g/mol. Its IUPAC name is 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;carbon dioxide.

Molecular Properties

• Compound Name: 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;carbon dioxide
• PubChem CID: 157172716
• Molecular Formula: C70H88N8O14S
• Molecular Weight: 1297.58 g/mol
• Exact Mass: 1296.61
• IUPAC Name: 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;carbon dioxide
• SMILES: C[C@H](CCC(=O)O)NC(=O)NCCCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccccc1)C(=O)O.O=C=O
• InChI: InChI=1S/C69H88N8O12S.CO2/c1-50(39-40-65(84)85)75-68(89)72-43-24-9-23-41-70-60(79)37-20-2-3-21-38-61(80)71-42-25-22-36-57(67(87)88)77-66(86)53(44-51-26-10-4-11-27-51)46-59(78)58(45-52-28-12-5-13-29-52)76-63(82)48-73-62(81)47-74-64(83)49-90-69(54-30-14-6-15-31-54,55-32-16-7-17-33-55)56-34-18-8-19-35-56;2-1-3/h4-8,10-19,26-35,50,53,57-58H,2-3,9,20-25,36-49H2,1H3,(H,70,79)(H,71,80)(H,73,81)(H,74,83)(H,76,82)(H,77,86)(H,84,85)(H,87,88)(H2,72,75,89);/t50-,53?,57?,58?;/m1./s1
• InChIKey: ANQSVFNMVYOQJB-XYCVMWNNSA-N
• XLogP: 6.94
• TPSA: 341.54 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 43
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1297.58
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;carbon dioxide?

The IUPAC name of 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;carbon dioxide (CID 157172716) is 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;carbon dioxide.

What is the SMILES notation for 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;carbon dioxide?

The canonical SMILES for 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;carbon dioxide is C[C@H](CCC(=O)O)NC(=O)NCCCCCNC(=O)CCCCCCC(=O)NCCCCC(NC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)Cc1ccccc1)C(=O)O.O=C=O.

What is the InChIKey of 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;carbon dioxide?

The InChIKey is ANQSVFNMVYOQJB-XYCVMWNNSA-N. The full InChI is InChI=1S/C69H88N8O12S.CO2/c1-50(39-40-65(84)85)75-68(89)72-43-24-9-23-41-70-60(79)37-20-2-3-21-38-61(80)71-42-25-22-36-57(67(87)88)77-66(86)53(44-51-26-10-4-11-27-51)46-59(78)58(45-52-28-12-5-13-29-52)76-63(82)48-73-62(81)47-74-64(83)49-90-69(54-30-14-6-15-31-54,55-32-16-7-17-33-55)56-34-18-8-19-35-56;2-1-3/h4-8,10-19,26-35,50,53,57-58H,2-3,9,20-25,36-49H2,1H3,(H,70,79)(H,71,80)(H,73,81)(H,74,83)(H,76,82)(H,77,86)(H,84,85)(H,87,88)(H2,72,75,89);/t50-,53?,57?,58?;/m1./s1.

What are the key properties of 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;carbon dioxide?

2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;carbon dioxide has a molecular weight of 1297.58 g/mol, XLogP of 6.94, 43 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-benzyl-4-oxo-6-phenyl-5-[[2-[[2-[(2-tritylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-6-[[8-[5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentylamino]-8-oxooctanoyl]amino]hexanoic acid;carbon dioxide is sourced from PubChem (CID 157172716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).