tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate

C27H32ClFN6O6 — CID 130324848

About tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate

tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate (PubChem CID 130324848) has the molecular formula C27H32ClFN6O6 and a molecular weight of 591.04 g/mol. Its IUPAC name is tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate
• PubChem CID: 130324848
• Molecular Formula: C27H32ClFN6O6
• Molecular Weight: 591.04 g/mol
• Exact Mass: 590.21
• IUPAC Name: tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate
• SMILES: C[C@H](CO)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)OC(C)(C)C)ccc21
• InChI: InChI=1S/C27H32ClFN6O6/c1-15(14-36)34(12-21(37)31-11-16-6-5-7-19(28)23(16)29)22(38)13-35-20-9-8-17(32-26(40)41-27(2,3)4)10-18(20)24(33-35)25(30)39/h5-10,15,36H,11-14H2,1-4H3,(H2,30,39)(H,31,37)(H,32,40)/t15-/m1/s1
• InChIKey: NHJSKUKRGLRZHB-OAHLLOKOSA-N
• XLogP: 2.80
• TPSA: 168.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.04
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate?

The IUPAC name of tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate (CID 130324848) is tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate is C[C@H](CO)N(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)OC(C)(C)C)ccc21.

What is the InChIKey of tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate?

The InChIKey is NHJSKUKRGLRZHB-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H32ClFN6O6/c1-15(14-36)34(12-21(37)31-11-16-6-5-7-19(28)23(16)29)22(38)13-35-20-9-8-17(32-26(40)41-27(2,3)4)10-18(20)24(33-35)25(30)39/h5-10,15,36H,11-14H2,1-4H3,(H2,30,39)(H,31,37)(H,32,40)/t15-/m1/s1.

What are the key properties of tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate?

tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate has a molecular weight of 591.04 g/mol, XLogP of 2.80, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazol-5-yl]carbamate is sourced from PubChem (CID 130324848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).