tert-butyl N-[[4-chloro-2-[[[2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]phenyl]methyl]carbamate

C27H36Cl2N6O4 — CID 91196204

About tert-butyl N-[[4-chloro-2-[[[2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-chloro-2-[[[2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 91196204) has the molecular formula C27H36Cl2N6O4 and a molecular weight of 579.53 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-2-[[[2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-chloro-2-[[[2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]phenyl]methyl]carbamate
• PubChem CID: 91196204
• Molecular Formula: C27H36Cl2N6O4
• Molecular Weight: 579.53 g/mol
• Exact Mass: 578.22
• IUPAC Name: tert-butyl N-[[4-chloro-2-[[[2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]phenyl]methyl]carbamate
• SMILES: CC1=C(CC(=O)NCc2cc(Cl)ccc2CNC(=O)OC(C)(C)C)C(=O)N(NCc2c(C)nn(C)c2Cl)CC1
• InChI: InChI=1S/C27H36Cl2N6O4/c1-16-9-10-35(32-15-22-17(2)33-34(6)24(22)29)25(37)21(16)12-23(36)30-14-19-11-20(28)8-7-18(19)13-31-26(38)39-27(3,4)5/h7-8,11,32H,9-10,12-15H2,1-6H3,(H,30,36)(H,31,38)
• InChIKey: NEDLPBSESSURSD-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 117.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.53
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-chloro-2-[[[2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-chloro-2-[[[2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]phenyl]methyl]carbamate (CID 91196204) is tert-butyl N-[[4-chloro-2-[[[2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-chloro-2-[[[2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-chloro-2-[[[2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]phenyl]methyl]carbamate is CC1=C(CC(=O)NCc2cc(Cl)ccc2CNC(=O)OC(C)(C)C)C(=O)N(NCc2c(C)nn(C)c2Cl)CC1.

What is the InChIKey of tert-butyl N-[[4-chloro-2-[[[2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]phenyl]methyl]carbamate?

The InChIKey is NEDLPBSESSURSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Cl2N6O4/c1-16-9-10-35(32-15-22-17(2)33-34(6)24(22)29)25(37)21(16)12-23(36)30-14-19-11-20(28)8-7-18(19)13-31-26(38)39-27(3,4)5/h7-8,11,32H,9-10,12-15H2,1-6H3,(H,30,36)(H,31,38).

What are the key properties of tert-butyl N-[[4-chloro-2-[[[2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-chloro-2-[[[2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 579.53 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-chloro-2-[[[2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 91196204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).