[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamic acid

C50H56N10O6S2 — CID 87471994

About [(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamic acid

[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamic acid (PubChem CID 87471994) has the molecular formula C50H56N10O6S2 and a molecular weight of 957.20 g/mol. Its IUPAC name is [(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamic acid
• PubChem CID: 87471994
• Molecular Formula: C50H56N10O6S2
• Molecular Weight: 957.20 g/mol
• Exact Mass: 956.38
• IUPAC Name: [(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)O)C(=O)N1CCn2nc(-c3ccncc3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3ccncc3)cc2C1CCc1ccccc1
• InChI: InChI=1S/C50H56N10O6S2/c1-50(2,3)66-49(65)54-41(47(62)58-27-29-60-45(31-39(56-60)37-20-24-52-25-21-37)43(58)17-15-35-12-8-5-9-13-35)33-68-67-32-40(53-48(63)64)46(61)57-26-28-59-44(30-38(55-59)36-18-22-51-23-19-36)42(57)16-14-34-10-6-4-7-11-34/h4-13,18-25,30-31,40-43,53H,14-17,26-29,32-33H2,1-3H3,(H,54,65)(H,63,64)/t40-,41-,42?,43?/m0/s1
• InChIKey: AAKYQECJSKKEON-LPOLJJELSA-N
• XLogP: 7.85
• TPSA: 189.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.20
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamic acid?

The IUPAC name of [(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamic acid (CID 87471994) is [(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamic acid.

What is the SMILES notation for [(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamic acid?

The canonical SMILES for [(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamic acid is CC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)O)C(=O)N1CCn2nc(-c3ccncc3)cc2C1CCc1ccccc1)C(=O)N1CCn2nc(-c3ccncc3)cc2C1CCc1ccccc1.

What is the InChIKey of [(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamic acid?

The InChIKey is AAKYQECJSKKEON-LPOLJJELSA-N. The full InChI is InChI=1S/C50H56N10O6S2/c1-50(2,3)66-49(65)54-41(47(62)58-27-29-60-45(31-39(56-60)37-20-24-52-25-21-37)43(58)17-15-35-12-8-5-9-13-35)33-68-67-32-40(53-48(63)64)46(61)57-26-28-59-44(30-38(55-59)36-18-22-51-23-19-36)42(57)16-14-34-10-6-4-7-11-34/h4-13,18-25,30-31,40-43,53H,14-17,26-29,32-33H2,1-3H3,(H,54,65)(H,63,64)/t40-,41-,42?,43?/m0/s1.

What are the key properties of [(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamic acid?

[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamic acid has a molecular weight of 957.20 g/mol, XLogP of 7.85, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propyl]disulfanyl]-1-oxo-1-[4-(2-phenylethyl)-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 87471994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).