(2S)-2-[[(3S)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

C47H56N4O7S2 — CID 10771868

About (2S)-2-[[(3S)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(3S)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10771868) has the molecular formula C47H56N4O7S2 and a molecular weight of 853.12 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3S)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 10771868
• Molecular Formula: C47H56N4O7S2
• Molecular Weight: 853.12 g/mol
• Exact Mass: 852.36
• IUPAC Name: (2S)-2-[[(3S)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)O
• InChI: InChI=1S/C47H56N4O7S2/c1-31(2)40(43(54)51-29-33-19-17-16-18-32(33)28-39(51)42(53)48-37(44(55)56)26-27-59-6)50-41(52)38(49-45(57)58-46(3,4)5)30-60-47(34-20-10-7-11-21-34,35-22-12-8-13-23-35)36-24-14-9-15-25-36/h7-25,31,37-40H,26-30H2,1-6H3,(H,48,53)(H,49,57)(H,50,52)(H,55,56)/t37-,38-,39-,40-/m0/s1
• InChIKey: YEDSFPYQGZSKRF-YKKXUYLKSA-N
• XLogP: 7.02
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.12
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(3S)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 10771868) is (2S)-2-[[(3S)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(3S)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[(3S)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(3S)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is YEDSFPYQGZSKRF-YKKXUYLKSA-N. The full InChI is InChI=1S/C47H56N4O7S2/c1-31(2)40(43(54)51-29-33-19-17-16-18-32(33)28-39(51)42(53)48-37(44(55)56)26-27-59-6)50-41(52)38(49-45(57)58-46(3,4)5)30-60-47(34-20-10-7-11-21-34,35-22-12-8-13-23-35)36-24-14-9-15-25-36/h7-25,31,37-40H,26-30H2,1-6H3,(H,48,53)(H,49,57)(H,50,52)(H,55,56)/t37-,38-,39-,40-/m0/s1.

What are the key properties of (2S)-2-[[(3S)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[(3S)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 853.12 g/mol, XLogP of 7.02, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10771868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).