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

C56H67FN10O18 — CID 174361250

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

(2S)-2-[(2,5-dioxopyrrol-1-yl)carbamoylamino]-N-[2-[[(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]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (PubChem CID 174361250) has the molecular formula C56H67FN10O18 and a molecular weight of 1187.20 g/mol. Its IUPAC name is (2S)-2-[(2,5-dioxopyrrol-1-yl)carbamoylamino]-N-[2-[[(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]-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-[(2,5-dioxopyrrol-1-yl)carbamoylamino]-N-[2-[[(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]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide
• PubChem CID: 174361250
• Molecular Formula: C56H67FN10O18
• Molecular Weight: 1187.20 g/mol
• Exact Mass: 1186.46
• IUPAC Name: (2S)-2-[(2,5-dioxopyrrol-1-yl)carbamoylamino]-N-[2-[[(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]-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)[C@H](C)NC(=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)NN4C(=O)C=CC4=O)c(C)c(F)cc3nc2-1
• InChI: InChI=1S/C56H67FN10O18/c1-4-56(83)35-20-40-47-31(24-66(40)53(80)34(35)26-85-54(56)81)19-33-32(28(2)36(57)21-38(33)63-47)12-8-9-17-84-27-60-50(77)29(3)61-52(79)39(18-30-10-6-5-7-11-30)62-44(72)23-59-51(78)37(64-55(82)65-67-45(73)15-16-46(67)74)13-14-43(71)58-22-41(69)48(75)49(76)42(70)25-68/h5-7,10-11,15-16,19-21,29,37,39,41-42,48-49,68-70,75-76,83H,4,8-9,12-14,17-18,22-27H2,1-3H3,(H,58,71)(H,59,78)(H,60,77)(H,61,79)(H,62,72)(H2,64,65,82)/t29-,37-,39-,41-,42+,48+,49+,56-/m0/s1
• InChIKey: AVSWJLLZBNZZAE-IMDBFZIESA-N
• XLogP: -2.87
• TPSA: 415.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.20
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	13
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-[(2,5-dioxopyrrol-1-yl)carbamoylamino]-N-[2-[[(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]-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-[(2,5-dioxopyrrol-1-yl)carbamoylamino]-N-[2-[[(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]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pentanediamide (CID 174361250) is (2S)-2-[(2,5-dioxopyrrol-1-yl)carbamoylamino]-N-[2-[[(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]-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-[(2,5-dioxopyrrol-1-yl)carbamoylamino]-N-[2-[[(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]-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-[(2,5-dioxopyrrol-1-yl)carbamoylamino]-N-[2-[[(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]-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)[C@H](C)NC(=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)NN4C(=O)C=CC4=O)c(C)c(F)cc3nc2-1.

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

The InChIKey is AVSWJLLZBNZZAE-IMDBFZIESA-N. The full InChI is InChI=1S/C56H67FN10O18/c1-4-56(83)35-20-40-47-31(24-66(40)53(80)34(35)26-85-54(56)81)19-33-32(28(2)36(57)21-38(33)63-47)12-8-9-17-84-27-60-50(77)29(3)61-52(79)39(18-30-10-6-5-7-11-30)62-44(72)23-59-51(78)37(64-55(82)65-67-45(73)15-16-46(67)74)13-14-43(71)58-22-41(69)48(75)49(76)42(70)25-68/h5-7,10-11,15-16,19-21,29,37,39,41-42,48-49,68-70,75-76,83H,4,8-9,12-14,17-18,22-27H2,1-3H3,(H,58,71)(H,59,78)(H,60,77)(H,61,79)(H,62,72)(H2,64,65,82)/t29-,37-,39-,41-,42+,48+,49+,56-/m0/s1.

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

(2S)-2-[(2,5-dioxopyrrol-1-yl)carbamoylamino]-N-[2-[[(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]-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 1187.20 g/mol, XLogP of -2.87, 28 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,5-dioxopyrrol-1-yl)carbamoylamino]-N-[2-[[(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]-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 174361250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).