tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate

C50H63N5O8 — CID 10819408

About tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate

tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 10819408) has the molecular formula C50H63N5O8 and a molecular weight of 862.08 g/mol. Its IUPAC name is tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate
• PubChem CID: 10819408
• Molecular Formula: C50H63N5O8
• Molecular Weight: 862.08 g/mol
• Exact Mass: 861.47
• IUPAC Name: tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C50H63N5O8/c1-48(2,3)61-38-25-21-34(22-26-38)28-40(54-47(60)63-50(7,8)9)45(58)55-31-36-18-14-13-17-35(36)30-42(55)44(57)52-39(27-32-15-11-10-12-16-32)43(56)53-41(46(59)62-49(4,5)6)29-33-19-23-37(51)24-20-33/h10-26,39-42H,27-31,51H2,1-9H3,(H,52,57)(H,53,56)(H,54,60)/t39-,40-,41-,42-/m0/s1
• InChIKey: NBFIMYCFSDIDRM-IWWWZYECSA-N
• XLogP: 6.63
• TPSA: 178.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.08
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate?

The IUPAC name of tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate (CID 10819408) is tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate.

What is the SMILES notation for tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate?

The canonical SMILES for tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate?

The InChIKey is NBFIMYCFSDIDRM-IWWWZYECSA-N. The full InChI is InChI=1S/C50H63N5O8/c1-48(2,3)61-38-25-21-34(22-26-38)28-40(54-47(60)63-50(7,8)9)45(58)55-31-36-18-14-13-17-35(36)30-42(55)44(57)52-39(27-32-15-11-10-12-16-32)43(56)53-41(46(59)62-49(4,5)6)29-33-19-23-37(51)24-20-33/h10-26,39-42H,27-31,51H2,1-9H3,(H,52,57)(H,53,56)(H,54,60)/t39-,40-,41-,42-/m0/s1.

What are the key properties of tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate?

tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 862.08 g/mol, XLogP of 6.63, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-(4-aminophenyl)-2-[[(2S)-2-[[(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 10819408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).