(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

C62H78FN9O18 — CID 174358996

About (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide

(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (PubChem CID 174358996) has the molecular formula C62H78FN9O18 and a molecular weight of 1256.35 g/mol. Its IUPAC name is (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
• PubChem CID: 174358996
• Molecular Formula: C62H78FN9O18
• Molecular Weight: 1256.35 g/mol
• Exact Mass: 1255.54
• IUPAC Name: (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CCCCOCNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)C(C)(C)CC(C)(C)N4C(=O)C=CC4=O)c(C)c(F)cc3nc2-1
• InChI: InChI=1S/C62H78FN9O18/c1-7-62(88)39-23-44-52-35(28-71(44)57(85)38(39)30-90-59(62)87)22-37-36(33(2)40(63)24-42(37)69-52)15-11-12-20-89-32-67-48(77)26-65-56(84)43(21-34-13-9-8-10-14-34)68-49(78)27-66-55(83)41(16-17-47(76)64-25-45(74)53(81)54(82)46(75)29-73)70-58(86)60(3,4)31-61(5,6)72-50(79)18-19-51(72)80/h8-10,13-14,18-19,22-24,41,43,45-46,53-54,73-75,81-82,88H,7,11-12,15-17,20-21,25-32H2,1-6H3,(H,64,76)(H,65,84)(H,66,83)(H,67,77)(H,68,78)(H,70,86)/t41-,43-,45-,46+,53+,54+,62-/m0/s1
• InChIKey: RRBUFBWRJWUJRF-NGQXQFQBSA-N
• XLogP: -1.16
• TPSA: 403.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.35
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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)-2-[[4-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The IUPAC name of (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (CID 174358996) is (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide.

What is the SMILES notation for (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The canonical SMILES for (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CCCCOCNC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)C(C)(C)CC(C)(C)N4C(=O)C=CC4=O)c(C)c(F)cc3nc2-1.

What is the InChIKey of (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

The InChIKey is RRBUFBWRJWUJRF-NGQXQFQBSA-N. The full InChI is InChI=1S/C62H78FN9O18/c1-7-62(88)39-23-44-52-35(28-71(44)57(85)38(39)30-90-59(62)87)22-37-36(33(2)40(63)24-42(37)69-52)15-11-12-20-89-32-67-48(77)26-65-56(84)43(21-34-13-9-8-10-14-34)68-49(78)27-66-55(83)41(16-17-47(76)64-25-45(74)53(81)54(82)46(75)29-73)70-58(86)60(3,4)31-61(5,6)72-50(79)18-19-51(72)80/h8-10,13-14,18-19,22-24,41,43,45-46,53-54,73-75,81-82,88H,7,11-12,15-17,20-21,25-32H2,1-6H3,(H,64,76)(H,65,84)(H,66,83)(H,67,77)(H,68,78)(H,70,86)/t41-,43-,45-,46+,53+,54+,62-/m0/s1.

What are the key properties of (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide?

(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide has a molecular weight of 1256.35 g/mol, XLogP of -1.16, 31 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-(2,5-dioxopyrrol-1-yl)-2,2,4-trimethylpentanoyl]amino]-N-[2-[[(2S)-1-[[2-[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]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide is sourced from PubChem (CID 174358996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).