2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid

C58H62N4O7S2 — CID 91570460

About 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid

2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 91570460) has the molecular formula C58H62N4O7S2 and a molecular weight of 991.29 g/mol. Its IUPAC name is 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
• PubChem CID: 91570460
• Molecular Formula: C58H62N4O7S2
• Molecular Weight: 991.29 g/mol
• Exact Mass: 990.41
• IUPAC Name: 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
• SMILES: CC(C)[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](C)NC(=O)C[C@H](O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C58H62N4O7S2/c1-41(2)53(56(69)59-39-52(65)66)62-55(68)50(40-71-58(46-30-16-7-17-31-46,47-32-18-8-19-33-47)48-34-20-9-21-35-48)61-54(67)42(3)60-51(64)38-49(63)36-22-23-37-70-57(43-24-10-4-11-25-43,44-26-12-5-13-27-44)45-28-14-6-15-29-45/h4-22,24-36,41-42,49-50,53,63H,23,37-40H2,1-3H3,(H,59,69)(H,60,64)(H,61,67)(H,62,68)(H,65,66)/t42-,49-,50-,53-/m1/s1
• InChIKey: XQVZLJJPLLZINB-BLZODFHVSA-N
• XLogP: 8.47
• TPSA: 173.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.29
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 91570460) is 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid is CC(C)[C@@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](C)NC(=O)C[C@H](O)C=CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?

The InChIKey is XQVZLJJPLLZINB-BLZODFHVSA-N. The full InChI is InChI=1S/C58H62N4O7S2/c1-41(2)53(56(69)59-39-52(65)66)62-55(68)50(40-71-58(46-30-16-7-17-31-46,47-32-18-8-19-33-47)48-34-20-9-21-35-48)61-54(67)42(3)60-51(64)38-49(63)36-22-23-37-70-57(43-24-10-4-11-25-43,44-26-12-5-13-27-44)45-28-14-6-15-29-45/h4-22,24-36,41-42,49-50,53,63H,23,37-40H2,1-3H3,(H,59,69)(H,60,64)(H,61,67)(H,62,68)(H,65,66)/t42-,49-,50-,53-/m1/s1.

What are the key properties of 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid?

2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 991.29 g/mol, XLogP of 8.47, 25 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 91570460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).