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

C47H56FN9O8 — CID 137053477

IUPAC[3-[3-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]imidazolidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(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=C4C(=O)Nc5ccc(F)cc54)c3C)C2)cc1
InChIInChI=1S/C47H56FN9O8/c1-7-53(8-2)17-19-56(45(62)42-28(5)38(51-29(42)6)23-35-34-21-31(48)11-14-37(34)52-44(35)61)47(64)65-20-15-41(60)55-18-16-54(26-55)25-30-9-12-32(13-10-30)57(46(50)63)43(49)36-22-33(27(3)4)39(58)24-40(36)59/h9-14,21-24,27,49,51,58-59H,7-8,15-20,25-26H2,1-6H3,(H2,50,63)(H,52,61)/b35-23?,49-43+
InChIKeyNOZMJNIOLIUTJT-PHCSPUKHSA-N
MW894.02 g/mol
LogP6.32
Rot. Bonds15

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

[3-[3-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]imidazolidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate (PubChem CID 137053477) has the molecular formula C47H56FN9O8 and a molecular weight of 894.02 g/mol. Its IUPAC name is [3-[3-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]imidazolidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate.

Molecular Properties

Compound Name[3-[3-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]imidazolidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
PubChem CID137053477
Molecular FormulaC47H56FN9O8
Molecular Weight894.02 g/mol
Exact Mass893.42
IUPAC Name[3-[3-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]imidazolidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(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=C4C(=O)Nc5ccc(F)cc54)c3C)C2)cc1
InChIInChI=1S/C47H56FN9O8/c1-7-53(8-2)17-19-56(45(62)42-28(5)38(51-29(42)6)23-35-34-21-31(48)11-14-37(34)52-44(35)61)47(64)65-20-15-41(60)55-18-16-54(26-55)25-30-9-12-32(13-10-30)57(46(50)63)43(49)36-22-33(27(3)4)39(58)24-40(36)59/h9-14,21-24,27,49,51,58-59H,7-8,15-20,25-26H2,1-6H3,(H2,50,63)(H,52,61)/b35-23?,49-43+
InChIKeyNOZMJNIOLIUTJT-PHCSPUKHSA-N
XLogP6.32
TPSA228.93 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500894.02
LogP ≤ 56.32
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-[3-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]imidazolidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?
The IUPAC name of [3-[3-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]imidazolidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate (CID 137053477) is [3-[3-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]imidazolidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate.
What is the SMILES notation for [3-[3-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]imidazolidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?
The canonical SMILES for [3-[3-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]imidazolidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(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=C4C(=O)Nc5ccc(F)cc54)c3C)C2)cc1.
What is the InChIKey of [3-[3-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]imidazolidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?
The InChIKey is NOZMJNIOLIUTJT-PHCSPUKHSA-N. The full InChI is InChI=1S/C47H56FN9O8/c1-7-53(8-2)17-19-56(45(62)42-28(5)38(51-29(42)6)23-35-34-21-31(48)11-14-37(34)52-44(35)61)47(64)65-20-15-41(60)55-18-16-54(26-55)25-30-9-12-32(13-10-30)57(46(50)63)43(49)36-22-33(27(3)4)39(58)24-40(36)59/h9-14,21-24,27,49,51,58-59H,7-8,15-20,25-26H2,1-6H3,(H2,50,63)(H,52,61)/b35-23?,49-43+.
What are the key properties of [3-[3-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]imidazolidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?
[3-[3-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]imidazolidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate has a molecular weight of 894.02 g/mol, XLogP of 6.32, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]imidazolidin-1-yl]-3-oxopropyl] N-[2-(diethylamino)ethyl]-N-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate is sourced from PubChem (CID 137053477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).