(2R)-2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]-N-[(2S,5R)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-N'-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

C53H67FN6O17 — CID 158436574

About (2R)-2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]-N-[(2S,5R)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-N'-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

(2R)-2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]-N-[(2S,5R)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-N'-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (PubChem CID 158436574) has the molecular formula C53H67FN6O17 and a molecular weight of 1079.14 g/mol. Its IUPAC name is (2R)-2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]-N-[(2S,5R)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-N'-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

Molecular Properties

• Compound Name: (2R)-2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]-N-[(2S,5R)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-N'-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
• PubChem CID: 158436574
• Molecular Formula: C53H67FN6O17
• Molecular Weight: 1079.14 g/mol
• Exact Mass: 1078.45
• IUPAC Name: (2R)-2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]-N-[(2S,5R)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-N'-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCCOCNC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C53H67FN6O17/c1-6-53(75)36-20-39-46-34(22-60(39)51(73)35(36)25-77-52(53)74)32(33-17-27(2)37(54)21-38(33)57-46)9-7-8-16-76-26-55-49(71)28(3)18-40(63)29(4)56-50(72)30(19-31(62)14-15-59-44(67)12-13-45(59)68)10-11-43(66)58(5)23-41(64)47(69)48(70)42(65)24-61/h12-13,17,20-21,28-30,41-42,47-48,61,64-65,69-70,75H,6-11,14-16,18-19,22-26H2,1-5H3,(H,55,71)(H,56,72)/t28-,29+,30-,41+,42-,47-,48-,53+/m1/s1
• InChIKey: HCHLNPIGMPPEQM-OKRBFSRCSA-N
• XLogP: -0.39
• TPSA: 341.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.14
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]-N-[(2S,5R)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-N'-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The IUPAC name of (2R)-2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]-N-[(2S,5R)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-N'-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (CID 158436574) is (2R)-2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]-N-[(2S,5R)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-N'-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

What is the SMILES notation for (2R)-2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]-N-[(2S,5R)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-N'-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The canonical SMILES for (2R)-2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]-N-[(2S,5R)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-N'-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCCOCNC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of (2R)-2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]-N-[(2S,5R)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-N'-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The InChIKey is HCHLNPIGMPPEQM-OKRBFSRCSA-N. The full InChI is InChI=1S/C53H67FN6O17/c1-6-53(75)36-20-39-46-34(22-60(39)51(73)35(36)25-77-52(53)74)32(33-17-27(2)37(54)21-38(33)57-46)9-7-8-16-76-26-55-49(71)28(3)18-40(63)29(4)56-50(72)30(19-31(62)14-15-59-44(67)12-13-45(59)68)10-11-43(66)58(5)23-41(64)47(69)48(70)42(65)24-61/h12-13,17,20-21,28-30,41-42,47-48,61,64-65,69-70,75H,6-11,14-16,18-19,22-26H2,1-5H3,(H,55,71)(H,56,72)/t28-,29+,30-,41+,42-,47-,48-,53+/m1/s1.

What are the key properties of (2R)-2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]-N-[(2S,5R)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-N'-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

(2R)-2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]-N-[(2S,5R)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-N'-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide has a molecular weight of 1079.14 g/mol, XLogP of -0.39, 28 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-(2,5-dioxopyrrol-1-yl)-2-oxobutyl]-N-[(2S,5R)-6-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]butoxymethylamino]-5-methyl-3,6-dioxohexan-2-yl]-N'-methyl-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is sourced from PubChem (CID 158436574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).