2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17-pentaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

C42H51N5O9 — CID 142093337

About 2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17-pentaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17-pentaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 142093337) has the molecular formula C42H51N5O9 and a molecular weight of 769.90 g/mol. Its IUPAC name is 2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17-pentaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17-pentaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• PubChem CID: 142093337
• Molecular Formula: C42H51N5O9
• Molecular Weight: 769.90 g/mol
• Exact Mass: 769.37
• IUPAC Name: 2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17-pentaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• SMILES: CCCC(NC(=O)C1Cc2cccc(c2)OC2=CC=C(CCC(=O)N[C@@H](C3CCCCC3)C(=O)N1)CC2)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1
• InChI: InChI=1S/C42H51N5O9/c1-2-10-32(38(50)41(53)43-25-35(49)47-37(42(54)55)29-14-7-4-8-15-29)44-39(51)33-24-27-11-9-16-31(23-27)56-30-20-17-26(18-21-30)19-22-34(48)46-36(40(52)45-33)28-12-5-3-6-13-28/h4,7-9,11,14-17,20,23,28,32-33,36-37H,2-3,5-6,10,12-13,18-19,21-22,24-25H2,1H3,(H,43,53)(H,44,51)(H,45,52)(H,46,48)(H,47,49)(H,54,55)/t32?,33?,36-,37?/m0/s1
• InChIKey: KQHREMYNYOCASS-YMDNUXEASA-N
• XLogP: 3.47
• TPSA: 209.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.90
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17-pentaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The IUPAC name of 2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17-pentaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 142093337) is 2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17-pentaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

What is the SMILES notation for 2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17-pentaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The canonical SMILES for 2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17-pentaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)C1Cc2cccc(c2)OC2=CC=C(CCC(=O)N[C@@H](C3CCCCC3)C(=O)N1)CC2)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1.

What is the InChIKey of 2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17-pentaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The InChIKey is KQHREMYNYOCASS-YMDNUXEASA-N. The full InChI is InChI=1S/C42H51N5O9/c1-2-10-32(38(50)41(53)43-25-35(49)47-37(42(54)55)29-14-7-4-8-15-29)44-39(51)33-24-27-11-9-16-31(23-27)56-30-20-17-26(18-21-30)19-22-34(48)46-36(40(52)45-33)28-12-5-3-6-13-28/h4,7-9,11,14-17,20,23,28,32-33,36-37H,2-3,5-6,10,12-13,18-19,21-22,24-25H2,1H3,(H,43,53)(H,44,51)(H,45,52)(H,46,48)(H,47,49)(H,54,55)/t32?,33?,36-,37?/m0/s1.

What are the key properties of 2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17-pentaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17-pentaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 769.90 g/mol, XLogP of 3.47, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17-pentaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 142093337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).