N-[(2S)-1-[[2-[4-[(19S)-10,19-diethyl-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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C45H55FN6O10 — CID 156842283

About N-[(2S)-1-[[2-[4-[(19S)-10,19-diethyl-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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[(2S)-1-[[2-[4-[(19S)-10,19-diethyl-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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 156842283) has the molecular formula C45H55FN6O10 and a molecular weight of 858.96 g/mol. Its IUPAC name is N-[(2S)-1-[[2-[4-[(19S)-10,19-diethyl-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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[2-[4-[(19S)-10,19-diethyl-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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 156842283
• Molecular Formula: C45H55FN6O10
• Molecular Weight: 858.96 g/mol
• Exact Mass: 858.40
• IUPAC Name: N-[(2S)-1-[[2-[4-[(19S)-10,19-diethyl-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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: CCc1c2c(nc3cc(F)c(C)c(CCCCOCNC(=O)CNC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)c13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C45H55FN6O10/c1-6-27-29-22-52-34(19-31-30(43(52)58)23-62-44(59)45(31,60)7-2)41(29)49-33-20-32(46)26(5)28(39(27)33)13-10-12-18-61-24-48-36(54)21-47-42(57)40(25(3)4)50-35(53)14-9-8-11-17-51-37(55)15-16-38(51)56/h15-16,19-20,25,40,60H,6-14,17-18,21-24H2,1-5H3,(H,47,57)(H,48,54)(H,50,53)/t40-,45-/m0/s1
• InChIKey: APOLZEWEEXIBBQ-FQDNZFBXSA-N
• XLogP: 3.24
• TPSA: 215.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.96
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 N-[(2S)-1-[[2-[4-[(19S)-10,19-diethyl-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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[(2S)-1-[[2-[4-[(19S)-10,19-diethyl-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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 156842283) is N-[(2S)-1-[[2-[4-[(19S)-10,19-diethyl-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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[(2S)-1-[[2-[4-[(19S)-10,19-diethyl-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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[(2S)-1-[[2-[4-[(19S)-10,19-diethyl-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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is CCc1c2c(nc3cc(F)c(C)c(CCCCOCNC(=O)CNC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)c13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of N-[(2S)-1-[[2-[4-[(19S)-10,19-diethyl-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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is APOLZEWEEXIBBQ-FQDNZFBXSA-N. The full InChI is InChI=1S/C45H55FN6O10/c1-6-27-29-22-52-34(19-31-30(43(52)58)23-62-44(59)45(31,60)7-2)41(29)49-33-20-32(46)26(5)28(39(27)33)13-10-12-18-61-24-48-36(54)21-47-42(57)40(25(3)4)50-35(53)14-9-8-11-17-51-37(55)15-16-38(51)56/h15-16,19-20,25,40,60H,6-14,17-18,21-24H2,1-5H3,(H,47,57)(H,48,54)(H,50,53)/t40-,45-/m0/s1.

What are the key properties of N-[(2S)-1-[[2-[4-[(19S)-10,19-diethyl-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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[(2S)-1-[[2-[4-[(19S)-10,19-diethyl-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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 858.96 g/mol, XLogP of 3.24, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[2-[4-[(19S)-10,19-diethyl-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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 156842283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).