tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate

C34H45N5O5 — CID 90881472

About tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate

tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate (PubChem CID 90881472) has the molecular formula C34H45N5O5 and a molecular weight of 603.76 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate
• PubChem CID: 90881472
• Molecular Formula: C34H45N5O5
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.34
• IUPAC Name: tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCn1cc(C(=O)N[C@H](CNC(=O)OC(C)(C)C)Cc2ccccc2)c2c1-c1ccncc1CC2
• InChI: InChI=1S/C34H45N5O5/c1-33(2,3)43-31(41)36-16-10-18-39-22-28(27-14-13-24-20-35-17-15-26(24)29(27)39)30(40)38-25(19-23-11-8-7-9-12-23)21-37-32(42)44-34(4,5)6/h7-9,11-12,15,17,20,22,25H,10,13-14,16,18-19,21H2,1-6H3,(H,36,41)(H,37,42)(H,38,40)/t25-/m0/s1
• InChIKey: JZGISJJOIJDIDC-VWLOTQADSA-N
• XLogP: 5.43
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate (CID 90881472) is tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCn1cc(C(=O)N[C@H](CNC(=O)OC(C)(C)C)Cc2ccccc2)c2c1-c1ccncc1CC2.

What is the InChIKey of tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate?

The InChIKey is JZGISJJOIJDIDC-VWLOTQADSA-N. The full InChI is InChI=1S/C34H45N5O5/c1-33(2,3)43-31(41)36-16-10-18-39-22-28(27-14-13-24-20-35-17-15-26(24)29(27)39)30(40)38-25(19-23-11-8-7-9-12-23)21-37-32(42)44-34(4,5)6/h7-9,11-12,15,17,20,22,25H,10,13-14,16,18-19,21H2,1-6H3,(H,36,41)(H,37,42)(H,38,40)/t25-/m0/s1.

What are the key properties of tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate?

tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate has a molecular weight of 603.76 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate is sourced from PubChem (CID 90881472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).