propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate

C30H41N7O7 — CID 150929164

About propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate

propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate (PubChem CID 150929164) has the molecular formula C30H41N7O7 and a molecular weight of 611.70 g/mol. Its IUPAC name is propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
• PubChem CID: 150929164
• Molecular Formula: C30H41N7O7
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.31
• IUPAC Name: propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
• SMILES: CC(=O)NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)OC(C)C
• InChI: InChI=1S/C30H41N7O7/c1-18(2)44-30(43)26(13-12-22(40)17-34-31)37-28(41)25(11-7-8-14-32-19(3)38)36-29(42)27(35-20(4)39)15-21-16-33-24-10-6-5-9-23(21)24/h5-6,9-10,16-18,25-27,33H,7-8,11-15H2,1-4H3,(H,32,38)(H,35,39)(H,36,42)(H,37,41)
• InChIKey: LFQNOHGWERDFMN-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 211.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate?

The IUPAC name of propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate (CID 150929164) is propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate.

What is the SMILES notation for propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate?

The canonical SMILES for propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate is CC(=O)NCCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate?

The InChIKey is LFQNOHGWERDFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O7/c1-18(2)44-30(43)26(13-12-22(40)17-34-31)37-28(41)25(11-7-8-14-32-19(3)38)36-29(42)27(35-20(4)39)15-21-16-33-24-10-6-5-9-23(21)24/h5-6,9-10,16-18,25-27,33H,7-8,11-15H2,1-4H3,(H,32,38)(H,35,39)(H,36,42)(H,37,41).

What are the key properties of propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate?

propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate has a molecular weight of 611.70 g/mol, XLogP of 1.09, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate is sourced from PubChem (CID 150929164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).