ethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

C49H54N8O10 — CID 144926411

IUPACethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC.[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc(N2CCN(C(=O)C3CCCN3C(=O)Oc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc4c(c3=O)COC(=O)C4O)CC2)cc1
InChIInChI=1S/C47H48N8O10.C2H6/c1-4-28-30-18-27(11-12-35(30)50-40-33(28)22-54-37(40)20-31-34(43(54)59)23-64-45(61)41(31)58)65-47(63)53-13-5-6-36(53)44(60)52-16-14-51(15-17-52)25-7-9-26(10-8-25)55(46(49)62)42(48)32-19-29(24(2)3)38(56)21-39(32)57;1-2/h7-12,18-21,24,36,41,48,56-58H,4-6,13-17,22-23H2,1-3H3,(H2,49,62);1-2H3/b48-42+;
InChIKeyRGTUHMUDWJTYEI-GFDIONBJSA-N
MW915.02 g/mol
LogP5.86
Rot. Bonds7

About ethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

ethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 144926411) has the molecular formula C49H54N8O10 and a molecular weight of 915.02 g/mol. Its IUPAC name is ethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID144926411
Molecular FormulaC49H54N8O10
Molecular Weight915.02 g/mol
Exact Mass914.40
IUPAC Nameethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC.[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc(N2CCN(C(=O)C3CCCN3C(=O)Oc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc4c(c3=O)COC(=O)C4O)CC2)cc1
InChIInChI=1S/C47H48N8O10.C2H6/c1-4-28-30-18-27(11-12-35(30)50-40-33(28)22-54-37(40)20-31-34(43(54)59)23-64-45(61)41(31)58)65-47(63)53-13-5-6-36(53)44(60)52-16-14-51(15-17-52)25-7-9-26(10-8-25)55(46(49)62)42(48)32-19-29(24(2)3)38(56)21-39(32)57;1-2/h7-12,18-21,24,36,41,48,56-58H,4-6,13-17,22-23H2,1-3H3,(H2,49,62);1-2H3/b48-42+;
InChIKeyRGTUHMUDWJTYEI-GFDIONBJSA-N
XLogP5.86
TPSA245.15 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.02
LogP ≤ 55.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(10-ethyl-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 138526309
(10-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[3-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]propyl]-N-methylcarbamate
CID 138526276
(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 137119172
ethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 144807720
(10-ethyl-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 144807611
[12-ethyl-8-(formyloxymethyl)-7-(2-hydroxybutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[4-[[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate
CID 144807574
ethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) N-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenoxy]phenyl]-N-methylcarbamate
CID 144807684
[12-ethyl-7-(2-hydroxy-1-oxobutan-2-yl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate
CID 138526320
ethane;7-ethoxy-10-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 178093851
(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[5-[carbamoyl-(2-hydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]piperazine-1-carboxylate;methanol
CID 144926548
N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-2-[(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]acetamide
CID 137051988
[(19S)-10-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 137053084

Frequently Asked Questions

What is the IUPAC name of ethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of ethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 144926411) is ethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is CC.[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc(N2CCN(C(=O)C3CCCN3C(=O)Oc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc4c(c3=O)COC(=O)C4O)CC2)cc1.
What is the InChIKey of ethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is RGTUHMUDWJTYEI-GFDIONBJSA-N. The full InChI is InChI=1S/C47H48N8O10.C2H6/c1-4-28-30-18-27(11-12-35(30)50-40-33(28)22-54-37(40)20-31-34(43(54)59)23-64-45(61)41(31)58)65-47(63)53-13-5-6-36(53)44(60)52-16-14-51(15-17-52)25-7-9-26(10-8-25)55(46(49)62)42(48)32-19-29(24(2)3)38(56)21-39(32)57;1-2/h7-12,18-21,24,36,41,48,56-58H,4-6,13-17,22-23H2,1-3H3,(H2,49,62);1-2H3/b48-42+;.
What are the key properties of ethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
ethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 915.02 g/mol, XLogP of 5.86, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(10-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 144926411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).