benzyl 4-[5-[(7S,14S)-22-ethyl-18,18-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-21-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate

C52H64N8O8S — CID 176804360

About benzyl 4-[5-[(7S,14S)-22-ethyl-18,18-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-21-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate

benzyl 4-[5-[(7S,14S)-22-ethyl-18,18-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-21-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 176804360) has the molecular formula C52H64N8O8S and a molecular weight of 961.20 g/mol. Its IUPAC name is benzyl 4-[5-[(7S,14S)-22-ethyl-18,18-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-21-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[5-[(7S,14S)-22-ethyl-18,18-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-21-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 176804360
• Molecular Formula: C52H64N8O8S
• Molecular Weight: 961.20 g/mol
• Exact Mass: 960.46
• IUPAC Name: benzyl 4-[5-[(7S,14S)-22-ethyl-18,18-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-21-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: CCn1c(-c2cc(N3CCN(C(=O)OCc4ccccc4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC3CC3[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C52H64N8O8S/c1-9-59-42-16-15-33-21-37(42)39(46(59)38-23-35(26-53-44(38)31(2)65-8)57-17-19-58(20-18-57)50(64)66-28-32-13-11-10-12-14-32)25-52(6,7)30-67-48(62)45-36-22-34(36)27-60(56-45)47(61)40(24-43-54-41(33)29-69-43)55-49(63)68-51(3,4)5/h10-16,21,23,26,29,31,34,36,40,45,56H,9,17-20,22,24-25,27-28,30H2,1-8H3,(H,55,63)/t31-,34?,36?,40-,45-/m0/s1
• InChIKey: BPDPXADOHCHFDD-ZOGWYUIZSA-N
• XLogP: 7.93
• TPSA: 169.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.20
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[(7S,14S)-22-ethyl-18,18-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-21-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[5-[(7S,14S)-22-ethyl-18,18-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-21-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate (CID 176804360) is benzyl 4-[5-[(7S,14S)-22-ethyl-18,18-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-21-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[5-[(7S,14S)-22-ethyl-18,18-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-21-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[5-[(7S,14S)-22-ethyl-18,18-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-21-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate is CCn1c(-c2cc(N3CCN(C(=O)OCc4ccccc4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC3CC3[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of benzyl 4-[5-[(7S,14S)-22-ethyl-18,18-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-21-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is BPDPXADOHCHFDD-ZOGWYUIZSA-N. The full InChI is InChI=1S/C52H64N8O8S/c1-9-59-42-16-15-33-21-37(42)39(46(59)38-23-35(26-53-44(38)31(2)65-8)57-17-19-58(20-18-57)50(64)66-28-32-13-11-10-12-14-32)25-52(6,7)30-67-48(62)45-36-22-34(36)27-60(56-45)47(61)40(24-43-54-41(33)29-69-43)55-49(63)68-51(3,4)5/h10-16,21,23,26,29,31,34,36,40,45,56H,9,17-20,22,24-25,27-28,30H2,1-8H3,(H,55,63)/t31-,34?,36?,40-,45-/m0/s1.

What are the key properties of benzyl 4-[5-[(7S,14S)-22-ethyl-18,18-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-21-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?

benzyl 4-[5-[(7S,14S)-22-ethyl-18,18-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-21-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 961.20 g/mol, XLogP of 7.93, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[5-[(7S,14S)-22-ethyl-18,18-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8,15-dioxo-16-oxa-4-thia-9,22,28,29-tetrazahexacyclo[18.5.2.12,5.19,14.011,13.023,27]nonacosa-1(26),2,5(29),20,23(27),24-hexaen-21-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 176804360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).