[(3R,5S)-1-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]-5-[[1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C54H75N5O10Si — CID 59519926

About [(3R,5S)-1-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]-5-[[1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3R,5S)-1-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]-5-[[1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59519926) has the molecular formula C54H75N5O10Si and a molecular weight of 982.30 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]-5-[[1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]-5-[[1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 59519926
• Molecular Formula: C54H75N5O10Si
• Molecular Weight: 982.30 g/mol
• Exact Mass: 981.53
• IUPAC Name: [(3R,5S)-1-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]-5-[[1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)O[Si](C)(C)C(C)(C)C)C(C)C)C(=O)C(=O)N[C@H](Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C54H75N5O10Si/c1-12-21-41(46(60)49(63)56-42(51(65)68-53(4,5)6)30-36-22-15-13-16-23-36)55-47(61)43-32-40(67-52(66)58-29-28-38-26-19-20-27-39(38)33-58)34-59(43)50(64)45(35(2)3)57-48(62)44(31-37-24-17-14-18-25-37)69-70(10,11)54(7,8)9/h13-20,22-27,35,40-45H,12,21,28-34H2,1-11H3,(H,55,61)(H,56,63)(H,57,62)/t40-,41?,42-,43+,44+,45+/m1/s1
• InChIKey: IOJGSWITFNYNIS-ZFCBFHDHSA-N
• XLogP: 6.85
• TPSA: 189.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.30
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]-5-[[1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [(3R,5S)-1-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]-5-[[1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59519926) is [(3R,5S)-1-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]-5-[[1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]-5-[[1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]-5-[[1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)O[Si](C)(C)C(C)(C)C)C(C)C)C(=O)C(=O)N[C@H](Cc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]-5-[[1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is IOJGSWITFNYNIS-ZFCBFHDHSA-N. The full InChI is InChI=1S/C54H75N5O10Si/c1-12-21-41(46(60)49(63)56-42(51(65)68-53(4,5)6)30-36-22-15-13-16-23-36)55-47(61)43-32-40(67-52(66)58-29-28-38-26-19-20-27-39(38)33-58)34-59(43)50(64)45(35(2)3)57-48(62)44(31-37-24-17-14-18-25-37)69-70(10,11)54(7,8)9/h13-20,22-27,35,40-45H,12,21,28-34H2,1-11H3,(H,55,61)(H,56,63)(H,57,62)/t40-,41?,42-,43+,44+,45+/m1/s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]-5-[[1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[(3R,5S)-1-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]-5-[[1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 982.30 g/mol, XLogP of 6.85, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]-5-[[1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59519926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).