tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazatetracyclo[11.5.3.23,6.016,20]tricosa-1(19),3(23),4,6(22),16(20),17-hexaene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

C47H57N5O9 — CID 59906907

About tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazatetracyclo[11.5.3.23,6.016,20]tricosa-1(19),3(23),4,6(22),16(20),17-hexaene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazatetracyclo[11.5.3.23,6.016,20]tricosa-1(19),3(23),4,6(22),16(20),17-hexaene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 59906907) has the molecular formula C47H57N5O9 and a molecular weight of 836.00 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazatetracyclo[11.5.3.23,6.016,20]tricosa-1(19),3(23),4,6(22),16(20),17-hexaene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazatetracyclo[11.5.3.23,6.016,20]tricosa-1(19),3(23),4,6(22),16(20),17-hexaene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• PubChem CID: 59906907
• Molecular Formula: C47H57N5O9
• Molecular Weight: 836.00 g/mol
• Exact Mass: 835.42
• IUPAC Name: tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazatetracyclo[11.5.3.23,6.016,20]tricosa-1(19),3(23),4,6(22),16(20),17-hexaene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• SMILES: CCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCc1ccc(cc1)O3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C47H57N5O9/c1-5-12-36(42(55)44(57)48-27-39(54)51-41(31-15-10-7-11-16-31)46(59)61-47(2,3)4)49-43(56)37-26-32-20-23-35-25-33(32)28-52(37)45(58)40(30-13-8-6-9-14-30)50-38(53)24-19-29-17-21-34(60-35)22-18-29/h7,10-11,15-18,20-23,25,30,36-37,40-41H,5-6,8-9,12-14,19,24,26-28H2,1-4H3,(H,48,57)(H,49,56)(H,50,53)(H,51,54)/t36?,37-,40-,41-/m0/s1
• InChIKey: VPJVVESAUJLRQP-FIMWJMGHSA-N
• XLogP: 4.91
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	836.00
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazatetracyclo[11.5.3.23,6.016,20]tricosa-1(19),3(23),4,6(22),16(20),17-hexaene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The IUPAC name of tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazatetracyclo[11.5.3.23,6.016,20]tricosa-1(19),3(23),4,6(22),16(20),17-hexaene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (CID 59906907) is tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazatetracyclo[11.5.3.23,6.016,20]tricosa-1(19),3(23),4,6(22),16(20),17-hexaene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

What is the SMILES notation for tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazatetracyclo[11.5.3.23,6.016,20]tricosa-1(19),3(23),4,6(22),16(20),17-hexaene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The canonical SMILES for tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazatetracyclo[11.5.3.23,6.016,20]tricosa-1(19),3(23),4,6(22),16(20),17-hexaene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is CCCC(NC(=O)[C@@H]1Cc2ccc3cc2CN1C(=O)[C@H](C1CCCCC1)NC(=O)CCc1ccc(cc1)O3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazatetracyclo[11.5.3.23,6.016,20]tricosa-1(19),3(23),4,6(22),16(20),17-hexaene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The InChIKey is VPJVVESAUJLRQP-FIMWJMGHSA-N. The full InChI is InChI=1S/C47H57N5O9/c1-5-12-36(42(55)44(57)48-27-39(54)51-41(31-15-10-7-11-16-31)46(59)61-47(2,3)4)49-43(56)37-26-32-20-23-35-25-33(32)28-52(37)45(58)40(30-13-8-6-9-14-30)50-38(53)24-19-29-17-21-34(60-35)22-18-29/h7,10-11,15-18,20-23,25,30,36-37,40-41H,5-6,8-9,12-14,19,24,26-28H2,1-4H3,(H,48,57)(H,49,56)(H,50,53)(H,51,54)/t36?,37-,40-,41-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazatetracyclo[11.5.3.23,6.016,20]tricosa-1(19),3(23),4,6(22),16(20),17-hexaene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazatetracyclo[11.5.3.23,6.016,20]tricosa-1(19),3(23),4,6(22),16(20),17-hexaene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 836.00 g/mol, XLogP of 4.91, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazatetracyclo[11.5.3.23,6.016,20]tricosa-1(19),3(23),4,6(22),16(20),17-hexaene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 59906907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).