tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate

C56H78N8O6S2 — CID 25254997

About tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate (PubChem CID 25254997) has the molecular formula C56H78N8O6S2 and a molecular weight of 1023.42 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 25254997
• Molecular Formula: C56H78N8O6S2
• Molecular Weight: 1023.42 g/mol
• Exact Mass: 1022.55
• IUPAC Name: tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCn2nc(-c3ccccc3)cc2C1CC1CCCCC1)C(=O)N1CCCn2nc(-c3ccccc3)cc2C1CC1CCCCC1
• InChI: InChI=1S/C56H78N8O6S2/c1-55(2,3)69-53(67)57-45(51(65)61-29-19-31-63-49(47(61)33-39-21-11-7-12-22-39)35-43(59-63)41-25-15-9-16-26-41)37-71-72-38-46(58-54(68)70-56(4,5)6)52(66)62-30-20-32-64-50(48(62)34-40-23-13-8-14-24-40)36-44(60-64)42-27-17-10-18-28-42/h9-10,15-18,25-28,35-36,39-40,45-48H,7-8,11-14,19-24,29-34,37-38H2,1-6H3,(H,57,67)(H,58,68)/t45-,46-,47?,48?/m0/s1
• InChIKey: FEPATAYBXWLJNO-QCSGVJIWSA-N
• XLogP: 11.77
• TPSA: 152.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.42
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate (CID 25254997) is tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCn2nc(-c3ccccc3)cc2C1CC1CCCCC1)C(=O)N1CCCn2nc(-c3ccccc3)cc2C1CC1CCCCC1.

What is the InChIKey of tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate?

The InChIKey is FEPATAYBXWLJNO-QCSGVJIWSA-N. The full InChI is InChI=1S/C56H78N8O6S2/c1-55(2,3)69-53(67)57-45(51(65)61-29-19-31-63-49(47(61)33-39-21-11-7-12-22-39)35-43(59-63)41-25-15-9-16-26-41)37-71-72-38-46(58-54(68)70-56(4,5)6)52(66)62-30-20-32-64-50(48(62)34-40-23-13-8-14-24-40)36-44(60-64)42-27-17-10-18-28-42/h9-10,15-18,25-28,35-36,39-40,45-48H,7-8,11-14,19-24,29-34,37-38H2,1-6H3,(H,57,67)(H,58,68)/t45-,46-,47?,48?/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 1023.42 g/mol, XLogP of 11.77, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-[[(2R)-3-[4-(cyclohexylmethyl)-2-phenyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 25254997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).