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

C43H59N5O9 — CID 6482648

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

butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 6482648) has the molecular formula C43H59N5O9 and a molecular weight of 789.97 g/mol. Its IUPAC name is butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• PubChem CID: 6482648
• Molecular Formula: C43H59N5O9
• Molecular Weight: 789.97 g/mol
• Exact Mass: 789.43
• IUPAC Name: butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• SMILES: CCCCOC(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)c1ccccc1
• InChI: InChI=1S/C43H59N5O9/c1-3-5-24-57-43(55)38(31-20-11-7-12-21-31)48-36(50)28-44-42(54)39(51)33(16-4-2)45-40(52)34-27-29-17-15-22-32(26-29)56-25-14-8-13-23-35(49)47-37(41(53)46-34)30-18-9-6-10-19-30/h7,11-12,15,17,20-22,26,30,33-34,37-38H,3-6,8-10,13-14,16,18-19,23-25,27-28H2,1-2H3,(H,44,54)(H,45,52)(H,46,53)(H,47,49)(H,48,50)/t33?,34-,37-,38-/m0/s1
• InChIKey: MSKXNXNGECDTIO-HDRUWMPFSA-N
• XLogP: 3.90
• TPSA: 198.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	789.97
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (CID 6482648) is butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

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

The canonical SMILES for butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is CCCCOC(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)c1ccccc1.

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

The InChIKey is MSKXNXNGECDTIO-HDRUWMPFSA-N. The full InChI is InChI=1S/C43H59N5O9/c1-3-5-24-57-43(55)38(31-20-11-7-12-21-31)48-36(50)28-44-42(54)39(51)33(16-4-2)45-40(52)34-27-29-17-15-22-32(26-29)56-25-14-8-13-23-35(49)47-37(41(53)46-34)30-18-9-6-10-19-30/h7,11-12,15,17,20-22,26,30,33-34,37-38H,3-6,8-10,13-14,16,18-19,23-25,27-28H2,1-2H3,(H,44,54)(H,45,52)(H,46,53)(H,47,49)(H,48,50)/t33?,34-,37-,38-/m0/s1.

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

butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 789.97 g/mol, XLogP of 3.90, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 6482648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).