(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2R,5R)-6-[[2-[[(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]methylamino]-2-oxoethoxy]methylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide

C46H53FN6O12 — CID 158232607

About (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2R,5R)-6-[[2-[[(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]methylamino]-2-oxoethoxy]methylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide

(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2R,5R)-6-[[2-[[(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]methylamino]-2-oxoethoxy]methylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide (PubChem CID 158232607) has the molecular formula C46H53FN6O12 and a molecular weight of 900.96 g/mol. Its IUPAC name is (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2R,5R)-6-[[2-[[(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]methylamino]-2-oxoethoxy]methylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide.

Molecular Properties

• Compound Name: (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2R,5R)-6-[[2-[[(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]methylamino]-2-oxoethoxy]methylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide
• PubChem CID: 158232607
• Molecular Formula: C46H53FN6O12
• Molecular Weight: 900.96 g/mol
• Exact Mass: 900.37
• IUPAC Name: (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2R,5R)-6-[[2-[[(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]methylamino]-2-oxoethoxy]methylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)COCNC(=O)[C@H](C)CC(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C46H53FN6O12/c1-6-46(63)33-17-36-41-31(20-53(36)44(61)32(33)21-65-45(46)62)30(29-15-24(2)34(47)18-35(29)51-41)19-48-38(56)22-64-23-49-42(59)26(4)16-37(55)27(5)50-43(60)25(3)14-28(54)10-8-7-9-13-52-39(57)11-12-40(52)58/h11-12,15,17-18,25-27,63H,6-10,13-14,16,19-23H2,1-5H3,(H,48,56)(H,49,59)(H,50,60)/t25-,26-,27-,46+/m1/s1
• InChIKey: KOHLHIRZWGYDIR-PKGUNYSPSA-N
• XLogP: 2.41
• TPSA: 249.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.96
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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)-9-(2,5-dioxopyrrol-1-yl)-N-[(2R,5R)-6-[[2-[[(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]methylamino]-2-oxoethoxy]methylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide?

The IUPAC name of (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2R,5R)-6-[[2-[[(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]methylamino]-2-oxoethoxy]methylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide (CID 158232607) is (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2R,5R)-6-[[2-[[(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]methylamino]-2-oxoethoxy]methylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide.

What is the SMILES notation for (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2R,5R)-6-[[2-[[(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]methylamino]-2-oxoethoxy]methylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide?

The canonical SMILES for (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2R,5R)-6-[[2-[[(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]methylamino]-2-oxoethoxy]methylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)COCNC(=O)[C@H](C)CC(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2R,5R)-6-[[2-[[(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]methylamino]-2-oxoethoxy]methylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide?

The InChIKey is KOHLHIRZWGYDIR-PKGUNYSPSA-N. The full InChI is InChI=1S/C46H53FN6O12/c1-6-46(63)33-17-36-41-31(20-53(36)44(61)32(33)21-65-45(46)62)30(29-15-24(2)34(47)18-35(29)51-41)19-48-38(56)22-64-23-49-42(59)26(4)16-37(55)27(5)50-43(60)25(3)14-28(54)10-8-7-9-13-52-39(57)11-12-40(52)58/h11-12,15,17-18,25-27,63H,6-10,13-14,16,19-23H2,1-5H3,(H,48,56)(H,49,59)(H,50,60)/t25-,26-,27-,46+/m1/s1.

What are the key properties of (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2R,5R)-6-[[2-[[(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]methylamino]-2-oxoethoxy]methylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide?

(2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2R,5R)-6-[[2-[[(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]methylamino]-2-oxoethoxy]methylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide has a molecular weight of 900.96 g/mol, XLogP of 2.41, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-9-(2,5-dioxopyrrol-1-yl)-N-[(2R,5R)-6-[[2-[[(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]methylamino]-2-oxoethoxy]methylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxononanamide is sourced from PubChem (CID 158232607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).