tert-butyl (7S)-8-[[3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-3-oxopropyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate

C49H58ClN7O8S2 — CID 159735252

About tert-butyl (7S)-8-[[3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-3-oxopropyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate

tert-butyl (7S)-8-[[3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-3-oxopropyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate (PubChem CID 159735252) has the molecular formula C49H58ClN7O8S2 and a molecular weight of 972.63 g/mol. Its IUPAC name is tert-butyl (7S)-8-[[3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-3-oxopropyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate.

Molecular Properties

• Compound Name: tert-butyl (7S)-8-[[3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-3-oxopropyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
• PubChem CID: 159735252
• Molecular Formula: C49H58ClN7O8S2
• Molecular Weight: 972.63 g/mol
• Exact Mass: 971.35
• IUPAC Name: tert-butyl (7S)-8-[[3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-3-oxopropyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
• SMILES: CC(C)(C)OC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCC(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2C#N)cc1
• InChI: InChI=1S/C49H58ClN7O8S2/c1-48(2,3)64-41(59)13-9-7-8-12-39(55-47(61)65-49(4,5)6)44(60)53-23-22-40(58)63-27-26-62-36-20-16-32(17-21-36)42-37(28-51)43(57-24-10-11-25-57)56-46(38(42)29-52)67-31-35-30-66-45(54-35)33-14-18-34(50)19-15-33/h14-21,30,39H,7-13,22-27,31H2,1-6H3,(H,53,60)(H,55,61)/t39-/m0/s1
• InChIKey: NBTHYVREJLMULU-KDXMTYKHSA-N
• XLogP: 9.78
• TPSA: 205.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.63
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-8-[[3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-3-oxopropyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?

The IUPAC name of tert-butyl (7S)-8-[[3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-3-oxopropyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate (CID 159735252) is tert-butyl (7S)-8-[[3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-3-oxopropyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate.

What is the SMILES notation for tert-butyl (7S)-8-[[3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-3-oxopropyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?

The canonical SMILES for tert-butyl (7S)-8-[[3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-3-oxopropyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate is CC(C)(C)OC(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCC(=O)OCCOc1ccc(-c2c(C#N)c(SCc3csc(-c4ccc(Cl)cc4)n3)nc(N3CCCC3)c2C#N)cc1.

What is the InChIKey of tert-butyl (7S)-8-[[3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-3-oxopropyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?

The InChIKey is NBTHYVREJLMULU-KDXMTYKHSA-N. The full InChI is InChI=1S/C49H58ClN7O8S2/c1-48(2,3)64-41(59)13-9-7-8-12-39(55-47(61)65-49(4,5)6)44(60)53-23-22-40(58)63-27-26-62-36-20-16-32(17-21-36)42-37(28-51)43(57-24-10-11-25-57)56-46(38(42)29-52)67-31-35-30-66-45(54-35)33-14-18-34(50)19-15-33/h14-21,30,39H,7-13,22-27,31H2,1-6H3,(H,53,60)(H,55,61)/t39-/m0/s1.

What are the key properties of tert-butyl (7S)-8-[[3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-3-oxopropyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate?

tert-butyl (7S)-8-[[3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-3-oxopropyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate has a molecular weight of 972.63 g/mol, XLogP of 9.78, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7S)-8-[[3-[2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-yl-4-pyridinyl]phenoxy]ethoxy]-3-oxopropyl]amino]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate is sourced from PubChem (CID 159735252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).