4-[4-[[4-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-2-methylpyrrole-1-carboxylic acid

C45H52N6O11 — CID 166874592

About 4-[4-[[4-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-2-methylpyrrole-1-carboxylic acid

4-[4-[[4-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-2-methylpyrrole-1-carboxylic acid (PubChem CID 166874592) has the molecular formula C45H52N6O11 and a molecular weight of 852.94 g/mol. Its IUPAC name is 4-[4-[[4-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-2-methylpyrrole-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-2-methylpyrrole-1-carboxylic acid
• PubChem CID: 166874592
• Molecular Formula: C45H52N6O11
• Molecular Weight: 852.94 g/mol
• Exact Mass: 852.37
• IUPAC Name: 4-[4-[[4-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-2-methylpyrrole-1-carboxylic acid
• SMILES: C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cc(C(=O)Nc4ccc(-c5cc(C)n(C(=O)O)c5)cc4)n(C)c3)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1
• InChI: InChI=1S/C45H52N6O11/c1-5-19-61-45(57)51-35-25-38(37(58-4)24-33(35)42(54)49-18-8-6-11-34(49)43(51)62-40-13-7-9-20-60-40)59-21-10-12-39(52)46-32-23-36(48(3)27-32)41(53)47-31-16-14-29(15-17-31)30-22-28(2)50(26-30)44(55)56/h5,14-17,22-27,34,40,43H,1,6-13,18-21H2,2-4H3,(H,46,52)(H,47,53)(H,55,56)/t34-,40?,43?/m0/s1
• InChIKey: HNKBUNMZRHWRIW-QHOAITCDSA-N
• XLogP: 7.39
• TPSA: 192.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.94
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-2-methylpyrrole-1-carboxylic acid?

The IUPAC name of 4-[4-[[4-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-2-methylpyrrole-1-carboxylic acid (CID 166874592) is 4-[4-[[4-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-2-methylpyrrole-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[4-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-2-methylpyrrole-1-carboxylic acid?

The canonical SMILES for 4-[4-[[4-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-2-methylpyrrole-1-carboxylic acid is C=CCOC(=O)N1c2cc(OCCCC(=O)Nc3cc(C(=O)Nc4ccc(-c5cc(C)n(C(=O)O)c5)cc4)n(C)c3)c(OC)cc2C(=O)N2CCCC[C@H]2C1OC1CCCCO1.

What is the InChIKey of 4-[4-[[4-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-2-methylpyrrole-1-carboxylic acid?

The InChIKey is HNKBUNMZRHWRIW-QHOAITCDSA-N. The full InChI is InChI=1S/C45H52N6O11/c1-5-19-61-45(57)51-35-25-38(37(58-4)24-33(35)42(54)49-18-8-6-11-34(49)43(51)62-40-13-7-9-20-60-40)59-21-10-12-39(52)46-32-23-36(48(3)27-32)41(53)47-31-16-14-29(15-17-31)30-22-28(2)50(26-30)44(55)56/h5,14-17,22-27,34,40,43H,1,6-13,18-21H2,2-4H3,(H,46,52)(H,47,53)(H,55,56)/t34-,40?,43?/m0/s1.

What are the key properties of 4-[4-[[4-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-2-methylpyrrole-1-carboxylic acid?

4-[4-[[4-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-2-methylpyrrole-1-carboxylic acid has a molecular weight of 852.94 g/mol, XLogP of 7.39, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-2-methylpyrrole-1-carboxylic acid is sourced from PubChem (CID 166874592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).