(2R)-2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-N-[(2S)-1-[[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]pentanediamide — IUPAC name, SMILES, InChIKey & properties

Name: (2R)-2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-N-[(2S)-1-[[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]pentanediamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R)-2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-N-[(2S)-1-[[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]pentanediamide

(2R)-2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-N-[(2S)-1-[[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]pentanediamide (PubChem CID 158285914) has the molecular formula C58H78FN7O15 and a molecular weight of 1132.29 g/mol. Its IUPAC name is (2R)-2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-N-[(2S)-1-[[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]pentanediamide.

Molecular Properties

Compound Name	(2R)-2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-N-[(2S)-1-[[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]pentanediamide
PubChem CID	158285914
Molecular Formula	C58H78FN7O15
Molecular Weight	1132.29 g/mol
Exact Mass	1131.55
IUPAC Name	(2R)-2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-N-[(2S)-1-[[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]pentanediamide
SMILES	C=C1OCc2c(cc3n(c2=O)Cc2cc4c(CCCCOCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CC)CC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)c(C)c(F)cc4nc2-3)[C@@]1(O)CC
InChI	InChI=1S/C58H78FN7O15/c1-8-45(68)52(73)53(74)46(69)27-60-47(70)18-17-35(23-37(67)15-11-10-13-21-65-48(71)19-20-49(65)72)55(76)64-50(31(3)4)56(77)62-33(6)54(75)61-30-80-22-14-12-16-38-32(5)42(59)26-43-39(38)24-36-28-66-44(51(36)63-43)25-41-40(57(66)78)29-81-34(7)58(41,79)9-2/h19-20,24-26,31,33,35,45-46,50,52-53,68-69,73-74,79H,7-18,21-23,27-30H2,1-6H3,(H,60,70)(H,61,75)(H,62,77)(H,64,76)/t33-,35+,45+,46-,50-,52+,53+,58+/m0/s1
InChIKey	CKVRHUOPKNIRIH-NJADKALYSA-N
XLogP	2.38
TPSA	325.35 Å²
H-Bond Donors	9
H-Bond Acceptors	17
Rotatable Bonds	31
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.29
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'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'}

Analyze (2R)-2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-N-[(2S)-1-[[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-N-[(2S)-1-[[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]pentanediamide?

The IUPAC name of (2R)-2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-N-[(2S)-1-[[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]pentanediamide (CID 158285914) is (2R)-2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-N-[(2S)-1-[[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]pentanediamide.

What is the SMILES notation for (2R)-2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-N-[(2S)-1-[[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]pentanediamide?

The canonical SMILES for (2R)-2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-N-[(2S)-1-[[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]pentanediamide is C=C1OCc2c(cc3n(c2=O)Cc2cc4c(CCCCOCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CC)CC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)c(C)c(F)cc4nc2-3)[C@@]1(O)CC.

What is the InChIKey of (2R)-2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-N-[(2S)-1-[[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]pentanediamide?

The InChIKey is CKVRHUOPKNIRIH-NJADKALYSA-N. The full InChI is InChI=1S/C58H78FN7O15/c1-8-45(68)52(73)53(74)46(69)27-60-47(70)18-17-35(23-37(67)15-11-10-13-21-65-48(71)19-20-49(65)72)55(76)64-50(31(3)4)56(77)62-33(6)54(75)61-30-80-22-14-12-16-38-32(5)42(59)26-43-39(38)24-36-28-66-44(51(36)63-43)25-41-40(57(66)78)29-81-34(7)58(41,79)9-2/h19-20,24-26,31,33,35,45-46,50,52-53,68-69,73-74,79H,7-18,21-23,27-30H2,1-6H3,(H,60,70)(H,61,75)(H,62,77)(H,64,76)/t33-,35+,45+,46-,50-,52+,53+,58+/m0/s1.

What are the key properties of (2R)-2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-N-[(2S)-1-[[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]pentanediamide?

Where does this data come from?

All data for (2R)-2-[7-(2,5-dioxopyrrol-1-yl)-2-oxoheptyl]-N-[(2S)-1-[[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]pentanediamide is sourced from PubChem (CID 158285914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).