[(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid

C21H28N6O4 — CID 170354699

About [(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid

[(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 170354699) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is [(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 170354699
• Molecular Formula: C21H28N6O4
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.22
• IUPAC Name: [(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: CCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)[C@H](C)N(C)C(=O)O)c2)nc1C
• InChI: InChI=1S/C21H28N6O4/c1-5-16-12(2)24-19(17(26-16)18(22)28)25-15-8-6-7-14(11-15)9-10-23-20(29)13(3)27(4)21(30)31/h6-8,11,13H,5,9-10H2,1-4H3,(H2,22,28)(H,23,29)(H,24,25)(H,30,31)/t13-/m0/s1
• InChIKey: UNVRZMVBTRWDNR-ZDUSSCGKSA-N
• XLogP: 1.85
• TPSA: 150.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 170354699) is [(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid is CCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)[C@H](C)N(C)C(=O)O)c2)nc1C.

What is the InChIKey of [(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is UNVRZMVBTRWDNR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-5-16-12(2)24-19(17(26-16)18(22)28)25-15-8-6-7-14(11-15)9-10-23-20(29)13(3)27(4)21(30)31/h6-8,11,13H,5,9-10H2,1-4H3,(H2,22,28)(H,23,29)(H,24,25)(H,30,31)/t13-/m0/s1.

What are the key properties of [(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid?

[(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 428.49 g/mol, XLogP of 1.85, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 170354699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).