6-(2,5-dioxopyrrol-1-yl)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]hexanamide

C46H56FN7O11 — CID 176572933

About 6-(2,5-dioxopyrrol-1-yl)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]hexanamide (PubChem CID 176572933) has the molecular formula C46H56FN7O11 and a molecular weight of 901.99 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-(2,5-dioxopyrrol-1-yl)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]hexanamide
• PubChem CID: 176572933
• Molecular Formula: C46H56FN7O11
• Molecular Weight: 901.99 g/mol
• Exact Mass: 901.40
• IUPAC Name: 6-(2,5-dioxopyrrol-1-yl)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]hexanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCCOCNC(=O)[C@H](C)NC(=O)[C@H](C)NC[C@](C)(C=O)NC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C46H56FN7O11/c1-6-46(63)33-19-36-40-31(21-54(36)43(61)32(33)22-65-44(46)62)29(30-18-26(2)34(47)20-35(30)51-40)12-9-11-17-64-25-49-41(59)28(4)50-42(60)27(3)48-23-45(5,24-55)52-37(56)13-8-7-10-16-53-38(57)14-15-39(53)58/h14-15,18-20,24,27-28,48,63H,6-13,16-17,21-23,25H2,1-5H3,(H,49,59)(H,50,60)(H,52,56)/t27-,28-,45+,46-/m0/s1
• InChIKey: PCVYYGWGLVOIDK-AZFXCWKBSA-N
• XLogP: 1.98
• TPSA: 244.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.99
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]hexanamide?

The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]hexanamide (CID 176572933) is 6-(2,5-dioxopyrrol-1-yl)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]hexanamide.

What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]hexanamide?

The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]hexanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCCOCNC(=O)[C@H](C)NC(=O)[C@H](C)NC[C@](C)(C=O)NC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]hexanamide?

The InChIKey is PCVYYGWGLVOIDK-AZFXCWKBSA-N. The full InChI is InChI=1S/C46H56FN7O11/c1-6-46(63)33-19-36-40-31(21-54(36)43(61)32(33)22-65-44(46)62)29(30-18-26(2)34(47)20-35(30)51-40)12-9-11-17-64-25-49-41(59)28(4)50-42(60)27(3)48-23-45(5,24-55)52-37(56)13-8-7-10-16-53-38(57)14-15-39(53)58/h14-15,18-20,24,27-28,48,63H,6-13,16-17,21-23,25H2,1-5H3,(H,49,59)(H,50,60)(H,52,56)/t27-,28-,45+,46-/m0/s1.

What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]hexanamide?

6-(2,5-dioxopyrrol-1-yl)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]hexanamide has a molecular weight of 901.99 g/mol, XLogP of 1.98, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-dioxopyrrol-1-yl)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 176572933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).