tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate

C26H39N7O5 — CID 170347316

About tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 170347316) has the molecular formula C26H39N7O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 170347316
• Molecular Formula: C26H39N7O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.30
• IUPAC Name: tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)C(C)(O)NC(=O)OC(C)(C)C)c2)nc1NC(C)C
• InChI: InChI=1S/C26H39N7O5/c1-8-18-21(29-15(2)3)32-22(19(31-18)20(27)34)30-17-11-9-10-16(14-17)12-13-28-23(35)26(7,37)33-24(36)38-25(4,5)6/h9-11,14-15,37H,8,12-13H2,1-7H3,(H2,27,34)(H,28,35)(H,33,36)(H2,29,30,32)
• InChIKey: DNQBULLFHDYEHN-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 180.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate (CID 170347316) is tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate is CCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)C(C)(O)NC(=O)OC(C)(C)C)c2)nc1NC(C)C.

What is the InChIKey of tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is DNQBULLFHDYEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O5/c1-8-18-21(29-15(2)3)32-22(19(31-18)20(27)34)30-17-11-9-10-16(14-17)12-13-28-23(35)26(7,37)33-24(36)38-25(4,5)6/h9-11,14-15,37H,8,12-13H2,1-7H3,(H2,27,34)(H,28,35)(H,33,36)(H2,29,30,32).

What are the key properties of tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 529.64 g/mol, XLogP of 2.59, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[3-[[3-carbamoyl-5-ethyl-6-(propan-2-ylamino)pyrazin-2-yl]amino]phenyl]ethylamino]-2-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 170347316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).