(2S)-N-[(2S)-1-[[(2S)-1-[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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-[3-(3-methylheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

C63H91FN8O17 — CID 174361475

About (2S)-N-[(2S)-1-[[(2S)-1-[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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-[3-(3-methylheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

(2S)-N-[(2S)-1-[[(2S)-1-[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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-[3-(3-methylheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (PubChem CID 174361475) has the molecular formula C63H91FN8O17 and a molecular weight of 1251.46 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-[3-(3-methylheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-[3-(3-methylheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
• PubChem CID: 174361475
• Molecular Formula: C63H91FN8O17
• Molecular Weight: 1251.46 g/mol
• Exact Mass: 1250.65
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-[3-(3-methylheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
• SMILES: CCCCC(C)(CC)C1CC(=O)N(CCCCCC(=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)NCOCCCCc2c(C)c(F)cc3nc4c(cc23)Cn2c-4cc3c(c2=O)COC(=O)[C@]3(O)CC)C(C)C)C1=O
• InChI: InChI=1S/C63H91FN8O17/c1-9-12-22-62(8,10-2)42-27-51(78)71(60(42)85)23-16-13-14-19-50(77)68-44(20-21-49(76)65-29-47(74)54(79)55(80)48(75)31-73)57(82)70-52(34(4)5)58(83)67-36(7)56(81)66-33-88-24-17-15-18-38-35(6)43(64)28-45-39(38)25-37-30-72-46(53(37)69-45)26-41-40(59(72)84)32-89-61(86)63(41,87)11-3/h25-26,28,34,36,42,44,47-48,52,54-55,73-75,79-80,87H,9-24,27,29-33H2,1-8H3,(H,65,76)(H,66,81)(H,67,83)(H,68,77)(H,70,82)/t36-,42?,44-,47-,48+,52-,54+,55+,62?,63-/m0/s1
• InChIKey: PSRIJLJJSWBCEM-NIKVFBBKSA-N
• XLogP: 1.94
• TPSA: 374.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.46
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	11
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-[(2S)-1-[[(2S)-1-[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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-[3-(3-methylheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-[3-(3-methylheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (CID 174361475) is (2S)-N-[(2S)-1-[[(2S)-1-[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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-[3-(3-methylheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-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)-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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-[3-(3-methylheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-[3-(3-methylheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is CCCCC(C)(CC)C1CC(=O)N(CCCCCC(=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)NCOCCCCc2c(C)c(F)cc3nc4c(cc23)Cn2c-4cc3c(c2=O)COC(=O)[C@]3(O)CC)C(C)C)C1=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-[3-(3-methylheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The InChIKey is PSRIJLJJSWBCEM-NIKVFBBKSA-N. The full InChI is InChI=1S/C63H91FN8O17/c1-9-12-22-62(8,10-2)42-27-51(78)71(60(42)85)23-16-13-14-19-50(77)68-44(20-21-49(76)65-29-47(74)54(79)55(80)48(75)31-73)57(82)70-52(34(4)5)58(83)67-36(7)56(81)66-33-88-24-17-15-18-38-35(6)43(64)28-45-39(38)25-37-30-72-46(53(37)69-45)26-41-40(59(72)84)32-89-61(86)63(41,87)11-3/h25-26,28,34,36,42,44,47-48,52,54-55,73-75,79-80,87H,9-24,27,29-33H2,1-8H3,(H,65,76)(H,66,81)(H,67,83)(H,68,77)(H,70,82)/t36-,42?,44-,47-,48+,52-,54+,55+,62?,63-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-[3-(3-methylheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

(2S)-N-[(2S)-1-[[(2S)-1-[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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-[3-(3-methylheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide has a molecular weight of 1251.46 g/mol, XLogP of 1.94, 35 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[6-[3-(3-methylheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is sourced from PubChem (CID 174361475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).