methyl (2S)-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoate

C49H62N4O6S2 — CID 10557565

About methyl (2S)-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 10557565) has the molecular formula C49H62N4O6S2 and a molecular weight of 867.19 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 10557565
• Molecular Formula: C49H62N4O6S2
• Molecular Weight: 867.19 g/mol
• Exact Mass: 866.41
• IUPAC Name: methyl (2S)-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoate
• SMILES: COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C49H62N4O6S2/c1-47(2,3)42(44(55)53-32-35-21-19-18-20-34(35)30-41(53)43(54)52-40(28-29-60-8)45(56)58-7)50-31-39(51-46(57)59-48(4,5)6)33-61-49(36-22-12-9-13-23-36,37-24-14-10-15-25-37)38-26-16-11-17-27-38/h9-27,39-42,50H,28-33H2,1-8H3,(H,51,57)(H,52,54)/t39-,40+,41+,42-/m1/s1
• InChIKey: KPLPYAPZNFPLFY-BZXDADGQSA-N
• XLogP: 7.97
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.19
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoate (CID 10557565) is methyl (2S)-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoate.

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

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

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

The InChIKey is KPLPYAPZNFPLFY-BZXDADGQSA-N. The full InChI is InChI=1S/C49H62N4O6S2/c1-47(2,3)42(44(55)53-32-35-21-19-18-20-34(35)30-41(53)43(54)52-40(28-29-60-8)45(56)58-7)50-31-39(51-46(57)59-48(4,5)6)33-61-49(36-22-12-9-13-23-36,37-24-14-10-15-25-37)38-26-16-11-17-27-38/h9-27,39-42,50H,28-33H2,1-8H3,(H,51,57)(H,52,54)/t39-,40+,41+,42-/m1/s1.

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

methyl (2S)-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 867.19 g/mol, XLogP of 7.97, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 10557565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).