[3-[4-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]phenyl]methyl]piperazin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

C48H60FN9O8 — CID 144807786

About [3-[4-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]phenyl]methyl]piperazin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

[3-[4-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]phenyl]methyl]piperazin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate (PubChem CID 144807786) has the molecular formula C48H60FN9O8 and a molecular weight of 910.06 g/mol. Its IUPAC name is [3-[4-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]phenyl]methyl]piperazin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: [3-[4-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]phenyl]methyl]piperazin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
• PubChem CID: 144807786
• Molecular Formula: C48H60FN9O8
• Molecular Weight: 910.06 g/mol
• Exact Mass: 909.45
• IUPAC Name: [3-[4-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]phenyl]methyl]piperazin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
• SMILES: CCN(CC)CCN(C(=O)OCCC(=O)N1CCN(Cc2ccc(N(C(N)=O)C(N)c3cc(C(C)C)c(O)cc3O)cc2)CC1)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
• InChI: InChI=1S/C48H60FN9O8/c1-7-54(8-2)18-21-57(46(63)43-29(5)39(52-30(43)6)25-36-35-23-32(49)11-14-38(35)53-45(36)62)48(65)66-22-15-42(61)56-19-16-55(17-20-56)27-31-9-12-33(13-10-31)58(47(51)64)44(50)37-24-34(28(3)4)40(59)26-41(37)60/h9-14,23-26,28,44,52,59-60H,7-8,15-22,27,50H2,1-6H3,(H2,51,64)(H,53,62)/b36-25-
• InChIKey: DWHOMLSBAVKCMH-LAKKEJQSSA-N
• XLogP: 6.00
• TPSA: 231.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	910.06
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]phenyl]methyl]piperazin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

The IUPAC name of [3-[4-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]phenyl]methyl]piperazin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate (CID 144807786) is [3-[4-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]phenyl]methyl]piperazin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate.

What is the SMILES notation for [3-[4-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]phenyl]methyl]piperazin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

The canonical SMILES for [3-[4-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]phenyl]methyl]piperazin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate is CCN(CC)CCN(C(=O)OCCC(=O)N1CCN(Cc2ccc(N(C(N)=O)C(N)c3cc(C(C)C)c(O)cc3O)cc2)CC1)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.

What is the InChIKey of [3-[4-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]phenyl]methyl]piperazin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

The InChIKey is DWHOMLSBAVKCMH-LAKKEJQSSA-N. The full InChI is InChI=1S/C48H60FN9O8/c1-7-54(8-2)18-21-57(46(63)43-29(5)39(52-30(43)6)25-36-35-23-32(49)11-14-38(35)53-45(36)62)48(65)66-22-15-42(61)56-19-16-55(17-20-56)27-31-9-12-33(13-10-31)58(47(51)64)44(50)37-24-34(28(3)4)40(59)26-41(37)60/h9-14,23-26,28,44,52,59-60H,7-8,15-22,27,50H2,1-6H3,(H2,51,64)(H,53,62)/b36-25-.

What are the key properties of [3-[4-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]phenyl]methyl]piperazin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

[3-[4-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]phenyl]methyl]piperazin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate has a molecular weight of 910.06 g/mol, XLogP of 6.00, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[4-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]phenyl]methyl]piperazin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate is sourced from PubChem (CID 144807786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).