tert-butyl N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(6-fluoro-1H-isoquinoline-2-carbonyl)amino]oxypropyl]carbamate

C27H32ClF2N5O5 — CID 90924350

About tert-butyl N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(6-fluoro-1H-isoquinoline-2-carbonyl)amino]oxypropyl]carbamate

tert-butyl N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(6-fluoro-1H-isoquinoline-2-carbonyl)amino]oxypropyl]carbamate (PubChem CID 90924350) has the molecular formula C27H32ClF2N5O5 and a molecular weight of 580.03 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(6-fluoro-1H-isoquinoline-2-carbonyl)amino]oxypropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(6-fluoro-1H-isoquinoline-2-carbonyl)amino]oxypropyl]carbamate
• PubChem CID: 90924350
• Molecular Formula: C27H32ClF2N5O5
• Molecular Weight: 580.03 g/mol
• Exact Mass: 579.21
• IUPAC Name: tert-butyl N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(6-fluoro-1H-isoquinoline-2-carbonyl)amino]oxypropyl]carbamate
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CNC(=O)OC(C)(C)C)CONC(=O)N1C=Cc2cc(F)ccc2C1
• InChI: InChI=1S/C27H32ClF2N5O5/c1-17(36)35(32-13-19-6-5-7-23(30)24(19)28)22(14-31-26(38)40-27(2,3)4)16-39-33-25(37)34-11-10-18-12-21(29)9-8-20(18)15-34/h5-12,22,32H,13-16H2,1-4H3,(H,31,38)(H,33,37)/t22-/m0/s1
• InChIKey: PXMOGBBJEPTIOL-QFIPXVFZSA-N
• XLogP: 4.49
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.03
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(6-fluoro-1H-isoquinoline-2-carbonyl)amino]oxypropyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(6-fluoro-1H-isoquinoline-2-carbonyl)amino]oxypropyl]carbamate (CID 90924350) is tert-butyl N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(6-fluoro-1H-isoquinoline-2-carbonyl)amino]oxypropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(6-fluoro-1H-isoquinoline-2-carbonyl)amino]oxypropyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(6-fluoro-1H-isoquinoline-2-carbonyl)amino]oxypropyl]carbamate is CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CNC(=O)OC(C)(C)C)CONC(=O)N1C=Cc2cc(F)ccc2C1.

What is the InChIKey of tert-butyl N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(6-fluoro-1H-isoquinoline-2-carbonyl)amino]oxypropyl]carbamate?

The InChIKey is PXMOGBBJEPTIOL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32ClF2N5O5/c1-17(36)35(32-13-19-6-5-7-23(30)24(19)28)22(14-31-26(38)40-27(2,3)4)16-39-33-25(37)34-11-10-18-12-21(29)9-8-20(18)15-34/h5-12,22,32H,13-16H2,1-4H3,(H,31,38)(H,33,37)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(6-fluoro-1H-isoquinoline-2-carbonyl)amino]oxypropyl]carbamate?

tert-butyl N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(6-fluoro-1H-isoquinoline-2-carbonyl)amino]oxypropyl]carbamate has a molecular weight of 580.03 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(6-fluoro-1H-isoquinoline-2-carbonyl)amino]oxypropyl]carbamate is sourced from PubChem (CID 90924350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).