(2S)-N-[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(Z)-7-ethyl-7-methyl-6-oxododec-9-enoyl]amino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

C62H90FN7O16 — CID 174359983

About (2S)-N-[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(Z)-7-ethyl-7-methyl-6-oxododec-9-enoyl]amino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

(2S)-N-[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(Z)-7-ethyl-7-methyl-6-oxododec-9-enoyl]amino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (PubChem CID 174359983) has the molecular formula C62H90FN7O16 and a molecular weight of 1208.43 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(Z)-7-ethyl-7-methyl-6-oxododec-9-enoyl]amino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(Z)-7-ethyl-7-methyl-6-oxododec-9-enoyl]amino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
• PubChem CID: 174359983
• Molecular Formula: C62H90FN7O16
• Molecular Weight: 1208.43 g/mol
• Exact Mass: 1207.64
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(Z)-7-ethyl-7-methyl-6-oxododec-9-enoyl]amino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
• SMILES: CC/C=C\CC(C)(CC)C(=O)CCCCC(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCOCCCCc1c(C)c(F)cc2nc3c(c(CC)c12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)C(C)C
• InChI: InChI=1S/C62H90FN7O16/c1-10-14-18-25-61(9,12-3)48(74)21-15-16-22-50(76)67-43(23-24-49(75)64-29-46(72)54(77)55(78)47(73)31-71)57(80)69-52(34(5)6)58(81)66-36(8)56(79)65-33-85-26-19-17-20-38-35(7)42(63)28-44-51(38)37(11-2)39-30-70-45(53(39)68-44)27-41-40(59(70)82)32-86-60(83)62(41,84)13-4/h14,18,27-28,34,36,43,46-47,52,54-55,71-73,77-78,84H,10-13,15-17,19-26,29-33H2,1-9H3,(H,64,75)(H,65,79)(H,66,81)(H,67,76)(H,69,80)/b18-14-/t36-,43-,46-,47+,52-,54+,55+,61?,62-/m0/s1
• InChIKey: WOZZHAUCJFFANW-SXTVYZKESA-N
• XLogP: 2.87
• TPSA: 354.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.43
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(Z)-7-ethyl-7-methyl-6-oxododec-9-enoyl]amino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(Z)-7-ethyl-7-methyl-6-oxododec-9-enoyl]amino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (CID 174359983) is (2S)-N-[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(Z)-7-ethyl-7-methyl-6-oxododec-9-enoyl]amino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(Z)-7-ethyl-7-methyl-6-oxododec-9-enoyl]amino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(Z)-7-ethyl-7-methyl-6-oxododec-9-enoyl]amino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is CC/C=C\CC(C)(CC)C(=O)CCCCC(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCOCCCCc1c(C)c(F)cc2nc3c(c(CC)c12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(Z)-7-ethyl-7-methyl-6-oxododec-9-enoyl]amino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The InChIKey is WOZZHAUCJFFANW-SXTVYZKESA-N. The full InChI is InChI=1S/C62H90FN7O16/c1-10-14-18-25-61(9,12-3)48(74)21-15-16-22-50(76)67-43(23-24-49(75)64-29-46(72)54(77)55(78)47(73)31-71)57(80)69-52(34(5)6)58(81)66-36(8)56(79)65-33-85-26-19-17-20-38-35(7)42(63)28-44-51(38)37(11-2)39-30-70-45(53(39)68-44)27-41-40(59(70)82)32-86-60(83)62(41,84)13-4/h14,18,27-28,34,36,43,46-47,52,54-55,71-73,77-78,84H,10-13,15-17,19-26,29-33H2,1-9H3,(H,64,75)(H,65,79)(H,66,81)(H,67,76)(H,69,80)/b18-14-/t36-,43-,46-,47+,52-,54+,55+,61?,62-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(Z)-7-ethyl-7-methyl-6-oxododec-9-enoyl]amino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

(2S)-N-[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(Z)-7-ethyl-7-methyl-6-oxododec-9-enoyl]amino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide has a molecular weight of 1208.43 g/mol, XLogP of 2.87, 35 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(Z)-7-ethyl-7-methyl-6-oxododec-9-enoyl]amino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is sourced from PubChem (CID 174359983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).