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

C47H56N4O6S2 — CID 67845041

IUPAC(2S)-2-[[(3R)-2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1CC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C47H56N4O6S2/c1-46(2,3)57-45(56)48-38(32-59-47(35-19-8-5-9-20-35,36-21-10-6-11-22-36)37-23-12-7-13-24-37)31-50-27-16-25-40(50)43(53)51-30-34-18-15-14-17-33(34)29-41(51)42(52)49-39(44(54)55)26-28-58-4/h5-15,17-24,38-41H,16,25-32H2,1-4H3,(H,48,56)(H,49,52)(H,54,55)/t38?,39-,40-,41+/m0/s1
InChIKeyMTZIIMUKMCQNEI-FXESNGHOSA-N
MW837.12 g/mol
LogP7.35
Rot. Bonds16

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

(2S)-2-[[(3R)-2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 67845041) has the molecular formula C47H56N4O6S2 and a molecular weight of 837.12 g/mol. Its IUPAC name is (2S)-2-[[(3R)-2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R)-2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID67845041
Molecular FormulaC47H56N4O6S2
Molecular Weight837.12 g/mol
Exact Mass836.36
IUPAC Name(2S)-2-[[(3R)-2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1CC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C47H56N4O6S2/c1-46(2,3)57-45(56)48-38(32-59-47(35-19-8-5-9-20-35,36-21-10-6-11-22-36)37-23-12-7-13-24-37)31-50-27-16-25-40(50)43(53)51-30-34-18-15-14-17-33(34)29-41(51)42(52)49-39(44(54)55)26-28-58-4/h5-15,17-24,38-41H,16,25-32H2,1-4H3,(H,48,56)(H,49,52)(H,54,55)/t38?,39-,40-,41+/m0/s1
InChIKeyMTZIIMUKMCQNEI-FXESNGHOSA-N
XLogP7.35
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.12
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(3R)-2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 67845041) is (2S)-2-[[(3R)-2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3R)-2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3R)-2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1CC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(3R)-2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MTZIIMUKMCQNEI-FXESNGHOSA-N. The full InChI is InChI=1S/C47H56N4O6S2/c1-46(2,3)57-45(56)48-38(32-59-47(35-19-8-5-9-20-35,36-21-10-6-11-22-36)37-23-12-7-13-24-37)31-50-27-16-25-40(50)43(53)51-30-34-18-15-14-17-33(34)29-41(51)42(52)49-39(44(54)55)26-28-58-4/h5-15,17-24,38-41H,16,25-32H2,1-4H3,(H,48,56)(H,49,52)(H,54,55)/t38?,39-,40-,41+/m0/s1.
What are the key properties of (2S)-2-[[(3R)-2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(3R)-2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 837.12 g/mol, XLogP of 7.35, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67845041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).