6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(ethylamino)-2-oxoethyl]hexanamide;ethane;N-[2-[(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxymethylamino]-2-oxoethyl]-2-formamidoacetamide;toluene — IUPAC name, SMILES, InChIKey & properties

Name: 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(ethylamino)-2-oxoethyl]hexanamide;ethane;N-[2-[(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxymethylamino]-2-oxoethyl]-2-formamidoacetamide;toluene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(ethylamino)-2-oxoethyl]hexanamide;ethane;N-[2-[(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxymethylamino]-2-oxoethyl]-2-formamidoacetamide;toluene

6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(ethylamino)-2-oxoethyl]hexanamide;ethane;N-[2-[(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxymethylamino]-2-oxoethyl]-2-formamidoacetamide;toluene (PubChem CID 170751822) has the molecular formula C52H65FN8O12S and a molecular weight of 1045.20 g/mol. Its IUPAC name is 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(ethylamino)-2-oxoethyl]hexanamide;ethane;N-[2-[(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxymethylamino]-2-oxoethyl]-2-formamidoacetamide;toluene.

Molecular Properties

Compound Name	6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(ethylamino)-2-oxoethyl]hexanamide;ethane;N-[2-[(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxymethylamino]-2-oxoethyl]-2-formamidoacetamide;toluene
PubChem CID	170751822
Molecular Formula	C52H65FN8O12S
Molecular Weight	1045.20 g/mol
Exact Mass	1044.44
IUPAC Name	6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(ethylamino)-2-oxoethyl]hexanamide;ethane;N-[2-[(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxymethylamino]-2-oxoethyl]-2-formamidoacetamide;toluene
SMILES	CC.CCNC(=O)CNC(=O)CCCCCN1C(=O)CC(S)C1=O.Cc1c(F)cc2nc3c(c4c2c1CCC4COCNC(=O)CNC(=O)CNC=O)Cn1c-3cc2c(c1=O)COC(=O)C2O.Cc1ccccc1
InChI	InChI=1S/C29H28FN5O8.C14H23N3O4S.C7H8.C2H6/c1-13-15-3-2-14(9-42-12-33-23(38)7-32-22(37)6-31-11-36)24-17-8-35-21(26(17)34-20(25(15)24)5-19(13)30)4-16-18(28(35)40)10-43-29(41)27(16)39;1-2-15-12(19)9-16-11(18)6-4-3-5-7-17-13(20)8-10(22)14(17)21;1-7-5-3-2-4-6-7;1-2/h4-5,11,14,27,39H,2-3,6-10,12H2,1H3,(H,31,36)(H,32,37)(H,33,38);10,22H,2-9H2,1H3,(H,15,19)(H,16,18);2-6H,1H3;1-2H3
InChIKey	GFCXZTLACRSZAR-UHFFFAOYSA-N
XLogP	2.82
TPSA	273.53 Å²
H-Bond Donors	7
H-Bond Acceptors	15
Rotatable Bonds	18
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.20
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(ethylamino)-2-oxoethyl]hexanamide;ethane;N-[2-[(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxymethylamino]-2-oxoethyl]-2-formamidoacetamide;toluene?

The IUPAC name of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(ethylamino)-2-oxoethyl]hexanamide;ethane;N-[2-[(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxymethylamino]-2-oxoethyl]-2-formamidoacetamide;toluene (CID 170751822) is 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(ethylamino)-2-oxoethyl]hexanamide;ethane;N-[2-[(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxymethylamino]-2-oxoethyl]-2-formamidoacetamide;toluene.

What is the SMILES notation for 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(ethylamino)-2-oxoethyl]hexanamide;ethane;N-[2-[(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxymethylamino]-2-oxoethyl]-2-formamidoacetamide;toluene?

The canonical SMILES for 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(ethylamino)-2-oxoethyl]hexanamide;ethane;N-[2-[(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxymethylamino]-2-oxoethyl]-2-formamidoacetamide;toluene is CC.CCNC(=O)CNC(=O)CCCCCN1C(=O)CC(S)C1=O.Cc1c(F)cc2nc3c(c4c2c1CCC4COCNC(=O)CNC(=O)CNC=O)Cn1c-3cc2c(c1=O)COC(=O)C2O.Cc1ccccc1.

What is the InChIKey of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(ethylamino)-2-oxoethyl]hexanamide;ethane;N-[2-[(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxymethylamino]-2-oxoethyl]-2-formamidoacetamide;toluene?

The InChIKey is GFCXZTLACRSZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O8.C14H23N3O4S.C7H8.C2H6/c1-13-15-3-2-14(9-42-12-33-23(38)7-32-22(37)6-31-11-36)24-17-8-35-21(26(17)34-20(25(15)24)5-19(13)30)4-16-18(28(35)40)10-43-29(41)27(16)39;1-2-15-12(19)9-16-11(18)6-4-3-5-7-17-13(20)8-10(22)14(17)21;1-7-5-3-2-4-6-7;1-2/h4-5,11,14,27,39H,2-3,6-10,12H2,1H3,(H,31,36)(H,32,37)(H,33,38);10,22H,2-9H2,1H3,(H,15,19)(H,16,18);2-6H,1H3;1-2H3.

What are the key properties of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(ethylamino)-2-oxoethyl]hexanamide;ethane;N-[2-[(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxymethylamino]-2-oxoethyl]-2-formamidoacetamide;toluene?

Where does this data come from?

All data for 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(ethylamino)-2-oxoethyl]hexanamide;ethane;N-[2-[(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxymethylamino]-2-oxoethyl]-2-formamidoacetamide;toluene is sourced from PubChem (CID 170751822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).