(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[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]butoxymethyl]-2-methyl-4-oxohexanamide;N-deuterio-2-fluoro-N-methylethanamine;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-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]-2-methyl-4-oxononanamide

C100H124F3N13O25 — CID 164954084

About (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[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]butoxymethyl]-2-methyl-4-oxohexanamide;N-deuterio-2-fluoro-N-methylethanamine;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-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]-2-methyl-4-oxononanamide

(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[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]butoxymethyl]-2-methyl-4-oxohexanamide;N-deuterio-2-fluoro-N-methylethanamine;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-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]-2-methyl-4-oxononanamide (PubChem CID 164954084) has the molecular formula C100H124F3N13O25 and a molecular weight of 1966.16 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[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]butoxymethyl]-2-methyl-4-oxohexanamide;N-deuterio-2-fluoro-N-methylethanamine;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-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]-2-methyl-4-oxononanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[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]butoxymethyl]-2-methyl-4-oxohexanamide;N-deuterio-2-fluoro-N-methylethanamine;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-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]-2-methyl-4-oxononanamide
• PubChem CID: 164954084
• Molecular Formula: C100H124F3N13O25
• Molecular Weight: 1966.16 g/mol
• Exact Mass: 1964.88
• IUPAC Name: (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[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]butoxymethyl]-2-methyl-4-oxohexanamide;N-deuterio-2-fluoro-N-methylethanamine;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-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]-2-methyl-4-oxononanamide
• 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](C)CC(=O)CCCCCN1C(=O)C=CC1=O.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](C)N.O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.[2H]N(C)CCF
• InChI: InChI=1S/C47H56FN5O11.C36H44FN5O8.C14H16N2O6.C3H8FN/c1-6-47(62)35-21-38-42-33(23-53(38)45(60)34(35)24-64-46(47)61)31(32-19-26(2)36(48)22-37(32)51-42)13-9-11-17-63-25-49-43(58)28(4)20-39(55)29(5)50-44(59)27(3)18-30(54)12-8-7-10-16-52-40(56)14-15-41(52)57;1-6-36(48)26-13-29-31-24(15-42(29)34(46)25(26)16-50-35(36)47)22(23-11-18(2)27(37)14-28(23)41-31)9-7-8-10-49-17-39-32(44)19(3)12-30(43)21(5)40-33(45)20(4)38;17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)22-16-12(19)7-8-13(16)20;1-5-3-2-4/h14-15,19,21-22,27-29,62H,6-13,16-18,20,23-25H2,1-5H3,(H,49,58)(H,50,59);11,13-14,19-21,48H,6-10,12,15-17,38H2,1-5H3,(H,39,44)(H,40,45);5-6H,1-4,7-9H2;5H,2-3H2,1H3/t27-,28-,29+,47+;19-,20+,21+,36+;;/m11../s1/i/hD
• InChIKey: AXWZLYYTAFVLNY-OIYFZTPRSA-N
• XLogP: 6.76
• TPSA: 525.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 45
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1966.16
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

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,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[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]butoxymethyl]-2-methyl-4-oxohexanamide;N-deuterio-2-fluoro-N-methylethanamine;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-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]-2-methyl-4-oxononanamide?

The IUPAC name of (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[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]butoxymethyl]-2-methyl-4-oxohexanamide;N-deuterio-2-fluoro-N-methylethanamine;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-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]-2-methyl-4-oxononanamide (CID 164954084) is (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[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]butoxymethyl]-2-methyl-4-oxohexanamide;N-deuterio-2-fluoro-N-methylethanamine;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-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]-2-methyl-4-oxononanamide.

What is the SMILES notation for (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[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]butoxymethyl]-2-methyl-4-oxohexanamide;N-deuterio-2-fluoro-N-methylethanamine;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-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]-2-methyl-4-oxononanamide?

The canonical SMILES for (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[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]butoxymethyl]-2-methyl-4-oxohexanamide;N-deuterio-2-fluoro-N-methylethanamine;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-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]-2-methyl-4-oxononanamide 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](C)CC(=O)CCCCCN1C(=O)C=CC1=O.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](C)N.O=C(CCCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.[2H]N(C)CCF.

What is the InChIKey of (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[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]butoxymethyl]-2-methyl-4-oxohexanamide;N-deuterio-2-fluoro-N-methylethanamine;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-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]-2-methyl-4-oxononanamide?

The InChIKey is AXWZLYYTAFVLNY-OIYFZTPRSA-N. The full InChI is InChI=1S/C47H56FN5O11.C36H44FN5O8.C14H16N2O6.C3H8FN/c1-6-47(62)35-21-38-42-33(23-53(38)45(60)34(35)24-64-46(47)61)31(32-19-26(2)36(48)22-37(32)51-42)13-9-11-17-63-25-49-43(58)28(4)20-39(55)29(5)50-44(59)27(3)18-30(54)12-8-7-10-16-52-40(56)14-15-41(52)57;1-6-36(48)26-13-29-31-24(15-42(29)34(46)25(26)16-50-35(36)47)22(23-11-18(2)27(37)14-28(23)41-31)9-7-8-10-49-17-39-32(44)19(3)12-30(43)21(5)40-33(45)20(4)38;17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)22-16-12(19)7-8-13(16)20;1-5-3-2-4/h14-15,19,21-22,27-29,62H,6-13,16-18,20,23-25H2,1-5H3,(H,49,58)(H,50,59);11,13-14,19-21,48H,6-10,12,15-17,38H2,1-5H3,(H,39,44)(H,40,45);5-6H,1-4,7-9H2;5H,2-3H2,1H3/t27-,28-,29+,47+;19-,20+,21+,36+;;/m11../s1/i/hD.

What are the key properties of (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[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]butoxymethyl]-2-methyl-4-oxohexanamide;N-deuterio-2-fluoro-N-methylethanamine;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-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]-2-methyl-4-oxononanamide?

(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[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]butoxymethyl]-2-methyl-4-oxohexanamide;N-deuterio-2-fluoro-N-methylethanamine;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-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]-2-methyl-4-oxononanamide has a molecular weight of 1966.16 g/mol, XLogP of 6.76, 45 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[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]butoxymethyl]-2-methyl-4-oxohexanamide;N-deuterio-2-fluoro-N-methylethanamine;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;(2R)-9-(2,5-dioxopyrrol-1-yl)-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]-2-methyl-4-oxononanamide is sourced from PubChem (CID 164954084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).