[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]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

C48H58FN9O8 — CID 136948580

IUPAC[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]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[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc(CN2CCN(C(=O)CCOC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)cc1
InChIInChI=1S/C48H58FN9O8/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/h9-14,23-26,28,50,52,59-60H,7-8,15-22,27H2,1-6H3,(H2,51,64)(H,53,62)/b36-25-,50-44+
InChIKeyZAAKCKLDNOBLRE-SZSROMJNSA-N
MW908.04 g/mol
LogP6.36
Rot. Bonds15

About [3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]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-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]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 136948580) has the molecular formula C48H58FN9O8 and a molecular weight of 908.04 g/mol. Its IUPAC name is [3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]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-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]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 CID136948580
Molecular FormulaC48H58FN9O8
Molecular Weight908.04 g/mol
Exact Mass907.44
IUPAC Name[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]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[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc(CN2CCN(C(=O)CCOC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)cc1
InChIInChI=1S/C48H58FN9O8/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/h9-14,23-26,28,50,52,59-60H,7-8,15-22,27H2,1-6H3,(H2,51,64)(H,53,62)/b36-25-,50-44+
InChIKeyZAAKCKLDNOBLRE-SZSROMJNSA-N
XLogP6.36
TPSA228.93 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500908.04
LogP ≤ 56.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]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-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]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 136948580) is [3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]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-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]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-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]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 [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc(CN2CCN(C(=O)CCOC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)cc1.
What is the InChIKey of [3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]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 ZAAKCKLDNOBLRE-SZSROMJNSA-N. The full InChI is InChI=1S/C48H58FN9O8/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/h9-14,23-26,28,50,52,59-60H,7-8,15-22,27H2,1-6H3,(H2,51,64)(H,53,62)/b36-25-,50-44+.
What are the key properties of [3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]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-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]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 908.04 g/mol, XLogP of 6.36, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]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 136948580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).