tert-butyl (2S)-2-[[2-[[3-[[(10S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate

C44H61N5O9 — CID 142093372

About tert-butyl (2S)-2-[[2-[[3-[[(10S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate

tert-butyl (2S)-2-[[2-[[3-[[(10S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 142093372) has the molecular formula C44H61N5O9 and a molecular weight of 804.00 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[3-[[(10S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-[[3-[[(10S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate
• PubChem CID: 142093372
• Molecular Formula: C44H61N5O9
• Molecular Weight: 804.00 g/mol
• Exact Mass: 803.45
• IUPAC Name: tert-butyl (2S)-2-[[2-[[3-[[(10S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate
• SMILES: CCCCC(NC(=O)C1Cc2cccc(c2)OCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C44H61N5O9/c1-5-6-23-33(39(52)42(55)45-28-36(51)49-38(31-20-12-8-13-21-31)43(56)58-44(2,3)4)46-40(53)34-27-29-17-16-22-32(26-29)57-25-15-9-14-24-35(50)48-37(41(54)47-34)30-18-10-7-11-19-30/h8,12-13,16-17,20-22,26,30,33-34,37-38H,5-7,9-11,14-15,18-19,23-25,27-28H2,1-4H3,(H,45,55)(H,46,53)(H,47,54)(H,48,50)(H,49,51)/t33?,34?,37-,38-/m0/s1
• InChIKey: YFYXIFQCPAKGJA-OBMMDOHISA-N
• XLogP: 4.29
• TPSA: 198.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.00
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	5
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-[[(10S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate?

The IUPAC name of tert-butyl (2S)-2-[[2-[[3-[[(10S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate (CID 142093372) is tert-butyl (2S)-2-[[2-[[3-[[(10S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate.

What is the SMILES notation for tert-butyl (2S)-2-[[2-[[3-[[(10S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate?

The canonical SMILES for tert-butyl (2S)-2-[[2-[[3-[[(10S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate is CCCCC(NC(=O)C1Cc2cccc(c2)OCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)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-[[(10S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate?

The InChIKey is YFYXIFQCPAKGJA-OBMMDOHISA-N. The full InChI is InChI=1S/C44H61N5O9/c1-5-6-23-33(39(52)42(55)45-28-36(51)49-38(31-20-12-8-13-21-31)43(56)58-44(2,3)4)46-40(53)34-27-29-17-16-22-32(26-29)57-25-15-9-14-24-35(50)48-37(41(54)47-34)30-18-10-7-11-19-30/h8,12-13,16-17,20-22,26,30,33-34,37-38H,5-7,9-11,14-15,18-19,23-25,27-28H2,1-4H3,(H,45,55)(H,46,53)(H,47,54)(H,48,50)(H,49,51)/t33?,34?,37-,38-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[2-[[3-[[(10S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate?

tert-butyl (2S)-2-[[2-[[3-[[(10S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 804.00 g/mol, XLogP of 4.29, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-[[3-[[(10S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 142093372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).