4-(butanoylamino)-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide

C40H43N7O10 — CID 10676714

IUPAC4-(butanoylamino)-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide
SMILESCCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCOc3ccc4nc5c(cc4c3)Cn3c-5cc4c(c3=O)COC(=O)C4(O)CC)n(COC)c2)n(COC)c1
InChIInChI=1S/C40H43N7O10/c1-5-7-34(48)42-25-14-33(46(18-25)22-55-4)37(50)43-26-15-32(45(19-26)21-54-3)36(49)41-10-11-56-27-8-9-30-23(13-27)12-24-17-47-31(35(24)44-30)16-29-28(38(47)51)20-57-39(52)40(29,53)6-2/h8-9,12-16,18-19,53H,5-7,10-11,17,20-22H2,1-4H3,(H,41,49)(H,42,48)(H,43,50)
InChIKeyQVSHBSMUJLKADQ-UHFFFAOYSA-N
MW781.82 g/mol
LogP3.69
Rot. Bonds15

About 4-(butanoylamino)-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide

4-(butanoylamino)-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide (PubChem CID 10676714) has the molecular formula C40H43N7O10 and a molecular weight of 781.82 g/mol. Its IUPAC name is 4-(butanoylamino)-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(butanoylamino)-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide
PubChem CID10676714
Molecular FormulaC40H43N7O10
Molecular Weight781.82 g/mol
Exact Mass781.31
IUPAC Name4-(butanoylamino)-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide
SMILESCCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCOc3ccc4nc5c(cc4c3)Cn3c-5cc4c(c3=O)COC(=O)C4(O)CC)n(COC)c2)n(COC)c1
InChIInChI=1S/C40H43N7O10/c1-5-7-34(48)42-25-14-33(46(18-25)22-55-4)37(50)43-26-15-32(45(19-26)21-54-3)36(49)41-10-11-56-27-8-9-30-23(13-27)12-24-17-47-31(35(24)44-30)16-29-28(38(47)51)20-57-39(52)40(29,53)6-2/h8-9,12-16,18-19,53H,5-7,10-11,17,20-22H2,1-4H3,(H,41,49)(H,42,48)(H,43,50)
InChIKeyQVSHBSMUJLKADQ-UHFFFAOYSA-N
XLogP3.69
TPSA206.27 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.82
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-(butanoylamino)-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(butanoylamino)-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-(butanoylamino)-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide (CID 10676714) is 4-(butanoylamino)-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-(butanoylamino)-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-(butanoylamino)-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide is CCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCOc3ccc4nc5c(cc4c3)Cn3c-5cc4c(c3=O)COC(=O)C4(O)CC)n(COC)c2)n(COC)c1.
What is the InChIKey of 4-(butanoylamino)-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide?
The InChIKey is QVSHBSMUJLKADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N7O10/c1-5-7-34(48)42-25-14-33(46(18-25)22-55-4)37(50)43-26-15-32(45(19-26)21-54-3)36(49)41-10-11-56-27-8-9-30-23(13-27)12-24-17-47-31(35(24)44-30)16-29-28(38(47)51)20-57-39(52)40(29,53)6-2/h8-9,12-16,18-19,53H,5-7,10-11,17,20-22H2,1-4H3,(H,41,49)(H,42,48)(H,43,50).
What are the key properties of 4-(butanoylamino)-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide?
4-(butanoylamino)-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide has a molecular weight of 781.82 g/mol, XLogP of 3.69, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butanoylamino)-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 10676714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).