(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-4-oxohexanamide;deuterio(fluoro)methane;(2R,5S)-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane

C81H106F3N11O16S2 — CID 165012808

About (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-4-oxohexanamide;deuterio(fluoro)methane;(2R,5S)-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane

(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-4-oxohexanamide;deuterio(fluoro)methane;(2R,5S)-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane (PubChem CID 165012808) has the molecular formula C81H106F3N11O16S2 and a molecular weight of 1611.93 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-4-oxohexanamide;deuterio(fluoro)methane;(2R,5S)-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-4-oxohexanamide;deuterio(fluoro)methane;(2R,5S)-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane
• PubChem CID: 165012808
• Molecular Formula: C81H106F3N11O16S2
• Molecular Weight: 1611.93 g/mol
• Exact Mass: 1610.73
• IUPAC Name: (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-4-oxohexanamide;deuterio(fluoro)methane;(2R,5S)-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane
• SMILES: C.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)CCCCCSCNC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)C(C)C.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)CCCCCSCNC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](C)N.[2H]CF
• InChI: InChI=1S/C40H50FN5O8S.C39H49FN6O8S.CH3F.CH4/c1-7-40(53)29-15-32-35-27(18-46(32)38(51)28(29)19-54-39(40)52)26(25-13-22(4)30(41)16-31(25)45-35)17-42-34(48)11-9-8-10-12-55-20-43-37(50)23(5)14-33(47)24(6)44-36(49)21(2)3;1-6-39(53)28-14-31-34-26(17-46(31)37(51)27(28)18-54-38(39)52)25(24-12-20(2)29(40)15-30(24)45-34)16-42-33(48)10-8-7-9-11-55-19-43-35(49)21(3)13-32(47)23(5)44-36(50)22(4)41;1-2;/h13,15-16,21,23-24,53H,7-12,14,17-20H2,1-6H3,(H,42,48)(H,43,50)(H,44,49);12,14-15,21-23,53H,6-11,13,16-19,41H2,1-5H3,(H,42,48)(H,43,49)(H,44,50);1H3;1H4/t23-,24+,40+;21-,22+,23+,39+;;/m11../s1/i;;1D
• InChIKey: JYLUISVZQCUOJD-UAPUVERWSA-N
• XLogP: 8.45
• TPSA: 397.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1611.93
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-4-oxohexanamide;deuterio(fluoro)methane;(2R,5S)-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane?

The IUPAC name of (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-4-oxohexanamide;deuterio(fluoro)methane;(2R,5S)-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane (CID 165012808) is (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-4-oxohexanamide;deuterio(fluoro)methane;(2R,5S)-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane.

What is the SMILES notation for (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-4-oxohexanamide;deuterio(fluoro)methane;(2R,5S)-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane?

The canonical SMILES for (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-4-oxohexanamide;deuterio(fluoro)methane;(2R,5S)-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane is C.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)CCCCCSCNC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)C(C)C.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)CCCCCSCNC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](C)N.[2H]CF.

What is the InChIKey of (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-4-oxohexanamide;deuterio(fluoro)methane;(2R,5S)-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane?

The InChIKey is JYLUISVZQCUOJD-UAPUVERWSA-N. The full InChI is InChI=1S/C40H50FN5O8S.C39H49FN6O8S.CH3F.CH4/c1-7-40(53)29-15-32-35-27(18-46(32)38(51)28(29)19-54-39(40)52)26(25-13-22(4)30(41)16-31(25)45-35)17-42-34(48)11-9-8-10-12-55-20-43-37(50)23(5)14-33(47)24(6)44-36(49)21(2)3;1-6-39(53)28-14-31-34-26(17-46(31)37(51)27(28)18-54-38(39)52)25(24-12-20(2)29(40)15-30(24)45-34)16-42-33(48)10-8-7-9-11-55-19-43-35(49)21(3)13-32(47)23(5)44-36(50)22(4)41;1-2;/h13,15-16,21,23-24,53H,7-12,14,17-20H2,1-6H3,(H,42,48)(H,43,50)(H,44,49);12,14-15,21-23,53H,6-11,13,16-19,41H2,1-5H3,(H,42,48)(H,43,49)(H,44,50);1H3;1H4/t23-,24+,40+;21-,22+,23+,39+;;/m11../s1/i;;1D;.

What are the key properties of (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-4-oxohexanamide;deuterio(fluoro)methane;(2R,5S)-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane?

(2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-4-oxohexanamide;deuterio(fluoro)methane;(2R,5S)-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane has a molecular weight of 1611.93 g/mol, XLogP of 8.45, 34 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S)-2-aminopropanoyl]amino]-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-4-oxohexanamide;deuterio(fluoro)methane;(2R,5S)-N-[[6-[[(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]-6-oxohexyl]sulfanylmethyl]-2-methyl-5-(2-methylpropanoylamino)-4-oxohexanamide;methane is sourced from PubChem (CID 165012808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).