2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

C36H45N5O8 — CID 142093371

About 2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 142093371) has the molecular formula C36H45N5O8 and a molecular weight of 675.78 g/mol. Its IUPAC name is 2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• PubChem CID: 142093371
• Molecular Formula: C36H45N5O8
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.33
• IUPAC Name: 2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• SMILES: CCCC(NC(=O)C1Cc2cccc(c2)/C=C\CCCCCC(=O)NC(C)C(=O)N1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1
• InChI: InChI=1S/C36H45N5O8/c1-3-13-27(32(44)35(47)37-22-30(43)41-31(36(48)49)26-17-9-7-10-18-26)39-34(46)28-21-25-16-12-15-24(20-25)14-8-5-4-6-11-19-29(42)38-23(2)33(45)40-28/h7-10,12,14-18,20,23,27-28,31H,3-6,11,13,19,21-22H2,1-2H3,(H,37,47)(H,38,42)(H,39,46)(H,40,45)(H,41,43)(H,48,49)/b14-8-
• InChIKey: URYQACQTSSPNOU-ZSOIEALJSA-N
• XLogP: 2.11
• TPSA: 199.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The IUPAC name of 2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 142093371) is 2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

What is the SMILES notation for 2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The canonical SMILES for 2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)C1Cc2cccc(c2)/C=C\CCCCCC(=O)NC(C)C(=O)N1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1.

What is the InChIKey of 2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The InChIKey is URYQACQTSSPNOU-ZSOIEALJSA-N. The full InChI is InChI=1S/C36H45N5O8/c1-3-13-27(32(44)35(47)37-22-30(43)41-31(36(48)49)26-17-9-7-10-18-26)39-34(46)28-21-25-16-12-15-24(20-25)14-8-5-4-6-11-19-29(42)38-23(2)33(45)40-28/h7-10,12,14-18,20,23,27-28,31H,3-6,11,13,19,21-22H2,1-2H3,(H,37,47)(H,38,42)(H,39,46)(H,40,45)(H,41,43)(H,48,49)/b14-8-.

What are the key properties of 2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 675.78 g/mol, XLogP of 2.11, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 142093371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).