[(1S,4R,7S,9R)-9-[(1S,4R,7S,9S)-4-(acetyloxymethyl)-16-(benzenesulfonyl)-5-methyl-7-(methyldisulfanyl)-4-(2-methylpropanoyloxy)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-ethyl-5-methyl-7-(methyldisulfanyl)-3,6-dioxo-2,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate

C50H57N5O12S5 — CID 90264361

About [(1S,4R,7S,9R)-9-[(1S,4R,7S,9S)-4-(acetyloxymethyl)-16-(benzenesulfonyl)-5-methyl-7-(methyldisulfanyl)-4-(2-methylpropanoyloxy)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-ethyl-5-methyl-7-(methyldisulfanyl)-3,6-dioxo-2,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate

[(1S,4R,7S,9R)-9-[(1S,4R,7S,9S)-4-(acetyloxymethyl)-16-(benzenesulfonyl)-5-methyl-7-(methyldisulfanyl)-4-(2-methylpropanoyloxy)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-ethyl-5-methyl-7-(methyldisulfanyl)-3,6-dioxo-2,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate (PubChem CID 90264361) has the molecular formula C50H57N5O12S5 and a molecular weight of 1080.36 g/mol. Its IUPAC name is [(1S,4R,7S,9R)-9-[(1S,4R,7S,9S)-4-(acetyloxymethyl)-16-(benzenesulfonyl)-5-methyl-7-(methyldisulfanyl)-4-(2-methylpropanoyloxy)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-ethyl-5-methyl-7-(methyldisulfanyl)-3,6-dioxo-2,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1S,4R,7S,9R)-9-[(1S,4R,7S,9S)-4-(acetyloxymethyl)-16-(benzenesulfonyl)-5-methyl-7-(methyldisulfanyl)-4-(2-methylpropanoyloxy)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-ethyl-5-methyl-7-(methyldisulfanyl)-3,6-dioxo-2,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate
• PubChem CID: 90264361
• Molecular Formula: C50H57N5O12S5
• Molecular Weight: 1080.36 g/mol
• Exact Mass: 1079.26
• IUPAC Name: [(1S,4R,7S,9R)-9-[(1S,4R,7S,9S)-4-(acetyloxymethyl)-16-(benzenesulfonyl)-5-methyl-7-(methyldisulfanyl)-4-(2-methylpropanoyloxy)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-ethyl-5-methyl-7-(methyldisulfanyl)-3,6-dioxo-2,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate
• SMILES: CC[C@@]1(OC(=O)C(C)C)C(=O)N2[C@H]3Cc4ccccc4[C@@]3([C@]34C[C@]5(SSC)C(=O)N(C)[C@](COC(C)=O)(OC(=O)C(C)C)C(=O)N5[C@H]3N(S(=O)(=O)c3ccccc3)c3ccccc34)C[C@]2(SSC)C(=O)N1C
• InChI: InChI=1S/C50H57N5O12S5/c1-11-47(66-38(57)29(2)3)41(59)53-37-25-32-19-15-16-22-34(32)45(37,26-49(53,70-68-9)43(61)51(47)7)46-27-50(71-69-10)44(62)52(8)48(28-65-31(6)56,67-39(58)30(4)5)42(60)54(50)40(46)55(36-24-18-17-23-35(36)46)72(63,64)33-20-13-12-14-21-33/h12-24,29-30,37,40H,11,25-28H2,1-10H3/t37-,40-,45-,46-,47+,48+,49-,50-/m0/s1
• InChIKey: CARZFOSDYKKBOW-FPVPFNFYSA-N
• XLogP: 5.91
• TPSA: 197.52 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.36
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,7S,9R)-9-[(1S,4R,7S,9S)-4-(acetyloxymethyl)-16-(benzenesulfonyl)-5-methyl-7-(methyldisulfanyl)-4-(2-methylpropanoyloxy)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-ethyl-5-methyl-7-(methyldisulfanyl)-3,6-dioxo-2,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate?

The IUPAC name of [(1S,4R,7S,9R)-9-[(1S,4R,7S,9S)-4-(acetyloxymethyl)-16-(benzenesulfonyl)-5-methyl-7-(methyldisulfanyl)-4-(2-methylpropanoyloxy)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-ethyl-5-methyl-7-(methyldisulfanyl)-3,6-dioxo-2,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate (CID 90264361) is [(1S,4R,7S,9R)-9-[(1S,4R,7S,9S)-4-(acetyloxymethyl)-16-(benzenesulfonyl)-5-methyl-7-(methyldisulfanyl)-4-(2-methylpropanoyloxy)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-ethyl-5-methyl-7-(methyldisulfanyl)-3,6-dioxo-2,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate.

What is the SMILES notation for [(1S,4R,7S,9R)-9-[(1S,4R,7S,9S)-4-(acetyloxymethyl)-16-(benzenesulfonyl)-5-methyl-7-(methyldisulfanyl)-4-(2-methylpropanoyloxy)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-ethyl-5-methyl-7-(methyldisulfanyl)-3,6-dioxo-2,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate?

The canonical SMILES for [(1S,4R,7S,9R)-9-[(1S,4R,7S,9S)-4-(acetyloxymethyl)-16-(benzenesulfonyl)-5-methyl-7-(methyldisulfanyl)-4-(2-methylpropanoyloxy)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-ethyl-5-methyl-7-(methyldisulfanyl)-3,6-dioxo-2,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate is CC[C@@]1(OC(=O)C(C)C)C(=O)N2[C@H]3Cc4ccccc4[C@@]3([C@]34C[C@]5(SSC)C(=O)N(C)[C@](COC(C)=O)(OC(=O)C(C)C)C(=O)N5[C@H]3N(S(=O)(=O)c3ccccc3)c3ccccc34)C[C@]2(SSC)C(=O)N1C.

What is the InChIKey of [(1S,4R,7S,9R)-9-[(1S,4R,7S,9S)-4-(acetyloxymethyl)-16-(benzenesulfonyl)-5-methyl-7-(methyldisulfanyl)-4-(2-methylpropanoyloxy)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-ethyl-5-methyl-7-(methyldisulfanyl)-3,6-dioxo-2,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate?

The InChIKey is CARZFOSDYKKBOW-FPVPFNFYSA-N. The full InChI is InChI=1S/C50H57N5O12S5/c1-11-47(66-38(57)29(2)3)41(59)53-37-25-32-19-15-16-22-34(32)45(37,26-49(53,70-68-9)43(61)51(47)7)46-27-50(71-69-10)44(62)52(8)48(28-65-31(6)56,67-39(58)30(4)5)42(60)54(50)40(46)55(36-24-18-17-23-35(36)46)72(63,64)33-20-13-12-14-21-33/h12-24,29-30,37,40H,11,25-28H2,1-10H3/t37-,40-,45-,46-,47+,48+,49-,50-/m0/s1.

What are the key properties of [(1S,4R,7S,9R)-9-[(1S,4R,7S,9S)-4-(acetyloxymethyl)-16-(benzenesulfonyl)-5-methyl-7-(methyldisulfanyl)-4-(2-methylpropanoyloxy)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-ethyl-5-methyl-7-(methyldisulfanyl)-3,6-dioxo-2,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate?

[(1S,4R,7S,9R)-9-[(1S,4R,7S,9S)-4-(acetyloxymethyl)-16-(benzenesulfonyl)-5-methyl-7-(methyldisulfanyl)-4-(2-methylpropanoyloxy)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-ethyl-5-methyl-7-(methyldisulfanyl)-3,6-dioxo-2,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate has a molecular weight of 1080.36 g/mol, XLogP of 5.91, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,7S,9R)-9-[(1S,4R,7S,9S)-4-(acetyloxymethyl)-16-(benzenesulfonyl)-5-methyl-7-(methyldisulfanyl)-4-(2-methylpropanoyloxy)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-ethyl-5-methyl-7-(methyldisulfanyl)-3,6-dioxo-2,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-4-yl] 2-methylpropanoate is sourced from PubChem (CID 90264361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).