4-(butanoylamino)-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide

C33H35N5O8 — CID 10675471

IUPAC4-(butanoylamino)-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide
SMILESCCCC(=O)Nc1cc(C(=O)NCCOc2ccc3nc4c(cc3c2)Cn2c-4cc3c(c2=O)COC(=O)C3(O)CC)n(COC)c1
InChIInChI=1S/C33H35N5O8/c1-4-6-28(39)35-21-13-27(37(16-21)18-44-3)30(40)34-9-10-45-22-7-8-25-19(12-22)11-20-15-38-26(29(20)36-25)14-24-23(31(38)41)17-46-32(42)33(24,43)5-2/h7-8,11-14,16,43H,4-6,9-10,15,17-18H2,1-3H3,(H,34,40)(H,35,39)
InChIKeyJHHSWZXAYHITOJ-UHFFFAOYSA-N
MW629.67 g/mol
LogP3.03
Rot. Bonds11

About 4-(butanoylamino)-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide

4-(butanoylamino)-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide (PubChem CID 10675471) has the molecular formula C33H35N5O8 and a molecular weight of 629.67 g/mol. Its IUPAC name is 4-(butanoylamino)-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(butanoylamino)-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide
PubChem CID10675471
Molecular FormulaC33H35N5O8
Molecular Weight629.67 g/mol
Exact Mass629.25
IUPAC Name4-(butanoylamino)-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide
SMILESCCCC(=O)Nc1cc(C(=O)NCCOc2ccc3nc4c(cc3c2)Cn2c-4cc3c(c2=O)COC(=O)C3(O)CC)n(COC)c1
InChIInChI=1S/C33H35N5O8/c1-4-6-28(39)35-21-13-27(37(16-21)18-44-3)30(40)34-9-10-45-22-7-8-25-19(12-22)11-20-15-38-26(29(20)36-25)14-24-23(31(38)41)17-46-32(42)33(24,43)5-2/h7-8,11-14,16,43H,4-6,9-10,15,17-18H2,1-3H3,(H,34,40)(H,35,39)
InChIKeyJHHSWZXAYHITOJ-UHFFFAOYSA-N
XLogP3.03
TPSA163.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.67
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-(butanoylamino)-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(butanoylamino)-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-(butanoylamino)-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide (CID 10675471) is 4-(butanoylamino)-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-(butanoylamino)-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-(butanoylamino)-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide is CCCC(=O)Nc1cc(C(=O)NCCOc2ccc3nc4c(cc3c2)Cn2c-4cc3c(c2=O)COC(=O)C3(O)CC)n(COC)c1.
What is the InChIKey of 4-(butanoylamino)-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide?
The InChIKey is JHHSWZXAYHITOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O8/c1-4-6-28(39)35-21-13-27(37(16-21)18-44-3)30(40)34-9-10-45-22-7-8-25-19(12-22)11-20-15-38-26(29(20)36-25)14-24-23(31(38)41)17-46-32(42)33(24,43)5-2/h7-8,11-14,16,43H,4-6,9-10,15,17-18H2,1-3H3,(H,34,40)(H,35,39).
What are the key properties of 4-(butanoylamino)-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide?
4-(butanoylamino)-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide has a molecular weight of 629.67 g/mol, XLogP of 3.03, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butanoylamino)-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 10675471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).