(2S)-N'-[(5S)-5,6-dihydroxyhexyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-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-10-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N'-methylpentanediamide

C56H73FN10O16S — CID 167052390

About (2S)-N'-[(5S)-5,6-dihydroxyhexyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-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-10-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N'-methylpentanediamide

(2S)-N'-[(5S)-5,6-dihydroxyhexyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-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-10-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N'-methylpentanediamide (PubChem CID 167052390) has the molecular formula C56H73FN10O16S and a molecular weight of 1193.32 g/mol. Its IUPAC name is (2S)-N'-[(5S)-5,6-dihydroxyhexyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-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-10-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N'-methylpentanediamide.

Molecular Properties

• Compound Name: (2S)-N'-[(5S)-5,6-dihydroxyhexyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-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-10-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N'-methylpentanediamide
• PubChem CID: 167052390
• Molecular Formula: C56H73FN10O16S
• Molecular Weight: 1193.32 g/mol
• Exact Mass: 1192.49
• IUPAC Name: (2S)-N'-[(5S)-5,6-dihydroxyhexyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-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-10-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N'-methylpentanediamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(SC)cc1c2CNC(=O)COCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N(C)CCCC[C@H](O)CO)NC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C56H73FN10O16S/c1-7-56(81)38-22-42-49-36(25-67(42)54(79)37(38)27-83-55(56)80)35(34-21-43(84-6)39(57)23-41(34)64-49)24-58-45(71)28-82-29-59-50(75)30(2)60-51(76)31(3)61-52(77)32(4)62-53(78)40(15-16-46(72)65(5)19-12-10-13-33(69)26-68)63-44(70)14-9-8-11-20-66-47(73)17-18-48(66)74/h17-18,21-23,30-33,40,68-69,81H,7-16,19-20,24-29H2,1-6H3,(H,58,71)(H,59,75)(H,60,76)(H,61,77)(H,62,78)(H,63,70)/t30-,31-,32-,33-,40-,56-/m0/s1
• InChIKey: MLKYPHHKTZDHPT-VEKMXIFYSA-N
• XLogP: -0.11
• TPSA: 363.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.32
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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 (2S)-N'-[(5S)-5,6-dihydroxyhexyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-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-10-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N'-methylpentanediamide?

The IUPAC name of (2S)-N'-[(5S)-5,6-dihydroxyhexyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-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-10-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N'-methylpentanediamide (CID 167052390) is (2S)-N'-[(5S)-5,6-dihydroxyhexyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-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-10-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N'-methylpentanediamide.

What is the SMILES notation for (2S)-N'-[(5S)-5,6-dihydroxyhexyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-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-10-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N'-methylpentanediamide?

The canonical SMILES for (2S)-N'-[(5S)-5,6-dihydroxyhexyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-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-10-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N'-methylpentanediamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(SC)cc1c2CNC(=O)COCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N(C)CCCC[C@H](O)CO)NC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of (2S)-N'-[(5S)-5,6-dihydroxyhexyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-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-10-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N'-methylpentanediamide?

The InChIKey is MLKYPHHKTZDHPT-VEKMXIFYSA-N. The full InChI is InChI=1S/C56H73FN10O16S/c1-7-56(81)38-22-42-49-36(25-67(42)54(79)37(38)27-83-55(56)80)35(34-21-43(84-6)39(57)23-41(34)64-49)24-58-45(71)28-82-29-59-50(75)30(2)60-51(76)31(3)61-52(77)32(4)62-53(78)40(15-16-46(72)65(5)19-12-10-13-33(69)26-68)63-44(70)14-9-8-11-20-66-47(73)17-18-48(66)74/h17-18,21-23,30-33,40,68-69,81H,7-16,19-20,24-29H2,1-6H3,(H,58,71)(H,59,75)(H,60,76)(H,61,77)(H,62,78)(H,63,70)/t30-,31-,32-,33-,40-,56-/m0/s1.

What are the key properties of (2S)-N'-[(5S)-5,6-dihydroxyhexyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-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-10-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N'-methylpentanediamide?

(2S)-N'-[(5S)-5,6-dihydroxyhexyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-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-10-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N'-methylpentanediamide has a molecular weight of 1193.32 g/mol, XLogP of -0.11, 31 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-[(5S)-5,6-dihydroxyhexyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methylsulfanyl-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-10-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-N'-methylpentanediamide is sourced from PubChem (CID 167052390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).