tert-butyl N-[2-[[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]propyl]amino]-2-oxoethyl]carbamate

C60H68Cl2F4N10O12 — CID 158712495

About tert-butyl N-[2-[[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]propyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]propyl]amino]-2-oxoethyl]carbamate (PubChem CID 158712495) has the molecular formula C60H68Cl2F4N10O12 and a molecular weight of 1268.16 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]propyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]propyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 158712495
• Molecular Formula: C60H68Cl2F4N10O12
• Molecular Weight: 1268.16 g/mol
• Exact Mass: 1266.43
• IUPAC Name: tert-butyl N-[2-[[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]propyl]amino]-2-oxoethyl]carbamate
• SMILES: CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CNC(=O)CNC(=O)OC(C)(C)C)COC(=O)Nc1cc2cc(F)ccc2cn1.CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CNC(=O)CNC(=O)OC(C)(C)C)COC(=O)Nc1cc2cc(F)ccc2cn1
• InChI: InChI=1S/2C30H34ClF2N5O6/c2*1-30(2,3)44-28(41)36-16-25(39)35-15-22(38(4)26(40)11-9-18-6-5-7-23(33)27(18)31)17-43-29(42)37-24-13-20-12-21(32)10-8-19(20)14-34-24/h2*5-8,10,12-14,22H,9,11,15-17H2,1-4H3,(H,35,39)(H,36,41)(H,34,37,42)/t2*22-/m00/s1
• InChIKey: IIXCJIBBBUBPQY-DKHSGRLGSA-N
• XLogP: 9.63
• TPSA: 277.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1268.16
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]propyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]propyl]amino]-2-oxoethyl]carbamate (CID 158712495) is tert-butyl N-[2-[[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]propyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]propyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]propyl]amino]-2-oxoethyl]carbamate is CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CNC(=O)CNC(=O)OC(C)(C)C)COC(=O)Nc1cc2cc(F)ccc2cn1.CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](CNC(=O)CNC(=O)OC(C)(C)C)COC(=O)Nc1cc2cc(F)ccc2cn1.

What is the InChIKey of tert-butyl N-[2-[[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]propyl]amino]-2-oxoethyl]carbamate?

The InChIKey is IIXCJIBBBUBPQY-DKHSGRLGSA-N. The full InChI is InChI=1S/2C30H34ClF2N5O6/c2*1-30(2,3)44-28(41)36-16-25(39)35-15-22(38(4)26(40)11-9-18-6-5-7-23(33)27(18)31)17-43-29(42)37-24-13-20-12-21(32)10-8-19(20)14-34-24/h2*5-8,10,12-14,22H,9,11,15-17H2,1-4H3,(H,35,39)(H,36,41)(H,34,37,42)/t2*22-/m00/s1.

What are the key properties of tert-butyl N-[2-[[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]propyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]propyl]amino]-2-oxoethyl]carbamate has a molecular weight of 1268.16 g/mol, XLogP of 9.63, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]propyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 158712495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).