tert-butyl N-[2-[(3-aminophenyl)methyl-[2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]ethyl]carbamate

C35H43N5O5 — CID 59315042

About tert-butyl N-[2-[(3-aminophenyl)methyl-[2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]ethyl]carbamate

tert-butyl N-[2-[(3-aminophenyl)methyl-[2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]ethyl]carbamate (PubChem CID 59315042) has the molecular formula C35H43N5O5 and a molecular weight of 613.76 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-aminophenyl)methyl-[2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(3-aminophenyl)methyl-[2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]ethyl]carbamate
• PubChem CID: 59315042
• Molecular Formula: C35H43N5O5
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.33
• IUPAC Name: tert-butyl N-[2-[(3-aminophenyl)methyl-[2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]ethyl]carbamate
• SMILES: Cc1cc(C(Nc2ccc3cc[nH]c(=O)c3c2)C(=O)N(CCNC(=O)OC(C)(C)C)Cc2cccc(N)c2)ccc1[C@@H](C)CO
• InChI: InChI=1S/C35H43N5O5/c1-22-17-26(10-12-29(22)23(2)21-41)31(39-28-11-9-25-13-14-37-32(42)30(25)19-28)33(43)40(20-24-7-6-8-27(36)18-24)16-15-38-34(44)45-35(3,4)5/h6-14,17-19,23,31,39,41H,15-16,20-21,36H2,1-5H3,(H,37,42)(H,38,44)/t23-,31?/m0/s1
• InChIKey: GFFJJIBJVNUPBX-YNBNEFOKSA-N
• XLogP: 5.22
• TPSA: 149.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-aminophenyl)methyl-[2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(3-aminophenyl)methyl-[2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]ethyl]carbamate (CID 59315042) is tert-butyl N-[2-[(3-aminophenyl)methyl-[2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(3-aminophenyl)methyl-[2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(3-aminophenyl)methyl-[2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]ethyl]carbamate is Cc1cc(C(Nc2ccc3cc[nH]c(=O)c3c2)C(=O)N(CCNC(=O)OC(C)(C)C)Cc2cccc(N)c2)ccc1[C@@H](C)CO.

What is the InChIKey of tert-butyl N-[2-[(3-aminophenyl)methyl-[2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]ethyl]carbamate?

The InChIKey is GFFJJIBJVNUPBX-YNBNEFOKSA-N. The full InChI is InChI=1S/C35H43N5O5/c1-22-17-26(10-12-29(22)23(2)21-41)31(39-28-11-9-25-13-14-37-32(42)30(25)19-28)33(43)40(20-24-7-6-8-27(36)18-24)16-15-38-34(44)45-35(3,4)5/h6-14,17-19,23,31,39,41H,15-16,20-21,36H2,1-5H3,(H,37,42)(H,38,44)/t23-,31?/m0/s1.

What are the key properties of tert-butyl N-[2-[(3-aminophenyl)methyl-[2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]ethyl]carbamate?

tert-butyl N-[2-[(3-aminophenyl)methyl-[2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]ethyl]carbamate has a molecular weight of 613.76 g/mol, XLogP of 5.22, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(3-aminophenyl)methyl-[2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 59315042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).