tert-butyl (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C50H63ClN6O7 — CID 167363308

About tert-butyl (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 167363308) has the molecular formula C50H63ClN6O7 and a molecular weight of 895.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
• PubChem CID: 167363308
• Molecular Formula: C50H63ClN6O7
• Molecular Weight: 895.54 g/mol
• Exact Mass: 894.44
• IUPAC Name: tert-butyl (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
• SMILES: COc1cc(Cn2ncc3c(-c4cccc(-c5ccc(CN(C[C@@H]6CCC(=O)N6)C(=O)OC(C)(C)C)cc5)c4Cl)cccc32)c(N)cc1CN[C@@H](COC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C50H63ClN6O7/c1-48(2,3)62-30-41(46(59)63-49(4,5)6)53-25-33-23-40(52)34(24-43(33)61-10)28-57-42-16-12-14-37(39(42)26-54-57)38-15-11-13-36(45(38)51)32-19-17-31(18-20-32)27-56(47(60)64-50(7,8)9)29-35-21-22-44(58)55-35/h11-20,23-24,26,35,41,53H,21-22,25,27-30,52H2,1-10H3,(H,55,58)/t35-,41-/m0/s1
• InChIKey: BRNVSAHTMKUKIW-HXOSKORISA-N
• XLogP: 9.29
• TPSA: 159.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.54
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 167363308) is tert-butyl (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is COc1cc(Cn2ncc3c(-c4cccc(-c5ccc(CN(C[C@@H]6CCC(=O)N6)C(=O)OC(C)(C)C)cc5)c4Cl)cccc32)c(N)cc1CN[C@@H](COC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The InChIKey is BRNVSAHTMKUKIW-HXOSKORISA-N. The full InChI is InChI=1S/C50H63ClN6O7/c1-48(2,3)62-30-41(46(59)63-49(4,5)6)53-25-33-23-40(52)34(24-43(33)61-10)28-57-42-16-12-14-37(39(42)26-54-57)38-15-11-13-36(45(38)51)32-19-17-31(18-20-32)27-56(47(60)64-50(7,8)9)29-35-21-22-44(58)55-35/h11-20,23-24,26,35,41,53H,21-22,25,27-30,52H2,1-10H3,(H,55,58)/t35-,41-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

tert-butyl (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 895.54 g/mol, XLogP of 9.29, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[5-amino-4-[[4-[2-chloro-3-[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 167363308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).