tert-butyl N-[3-[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate

C22H39N7O6 — CID 86597893

About tert-butyl N-[3-[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate (PubChem CID 86597893) has the molecular formula C22H39N7O6 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate
• PubChem CID: 86597893
• Molecular Formula: C22H39N7O6
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.30
• IUPAC Name: tert-butyl N-[3-[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate
• SMILES: Cn1ncc(NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)CCNC(=O)OC(C)(C)C)c1N
• InChI: InChI=1S/C22H39N7O6/c1-21(2,3)34-19(32)24-11-8-9-14(18(31)28-15-13-26-29(7)17(15)23)27-16(30)10-12-25-20(33)35-22(4,5)6/h13-14H,8-12,23H2,1-7H3,(H,24,32)(H,25,33)(H,27,30)(H,28,31)/t14-/m0/s1
• InChIKey: IPRHVBYZYUOUMI-AWEZNQCLSA-N
• XLogP: 1.65
• TPSA: 178.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate (CID 86597893) is tert-butyl N-[3-[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate is Cn1ncc(NC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)CCNC(=O)OC(C)(C)C)c1N.

What is the InChIKey of tert-butyl N-[3-[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate?

The InChIKey is IPRHVBYZYUOUMI-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H39N7O6/c1-21(2,3)34-19(32)24-11-8-9-14(18(31)28-15-13-26-29(7)17(15)23)27-16(30)10-12-25-20(33)35-22(4,5)6/h13-14H,8-12,23H2,1-7H3,(H,24,32)(H,25,33)(H,27,30)(H,28,31)/t14-/m0/s1.

What are the key properties of tert-butyl N-[3-[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate?

tert-butyl N-[3-[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 497.60 g/mol, XLogP of 1.65, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 86597893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).