(2,5-dioxopyrrolidin-1-yl) N-[6-[[(34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate

C50H70N12O17S — CID 90399019

About (2,5-dioxopyrrolidin-1-yl) N-[6-[[(34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate

(2,5-dioxopyrrolidin-1-yl) N-[6-[[(34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate (PubChem CID 90399019) has the molecular formula C50H70N12O17S and a molecular weight of 1143.24 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) N-[6-[[(34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) N-[6-[[(34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate
• PubChem CID: 90399019
• Molecular Formula: C50H70N12O17S
• Molecular Weight: 1143.24 g/mol
• Exact Mass: 1142.47
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) N-[6-[[(34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2Cc3c([nH]c4cc(OCCCCCCNC(=O)ON5C(=O)CCC5=O)ccc34)SCC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC([C@@H](C)[C@@H](O)CO)C(=O)N2
• InChI: InChI=1S/C50H70N12O17S/c1-4-24(2)41-46(74)54-19-37(67)55-33-23-80-48-29(28-10-9-27(16-30(28)58-48)78-14-8-6-5-7-13-52-50(77)79-62-39(69)11-12-40(62)70)17-31(43(71)53-20-38(68)59-41)56-47(75)42(25(3)35(65)22-63)60-45(73)34-15-26(64)21-61(34)49(76)32(18-36(51)66)57-44(33)72/h9-10,16,24-26,31-35,41-42,58,63-65H,4-8,11-15,17-23H2,1-3H3,(H2,51,66)(H,52,77)(H,53,71)(H,54,74)(H,55,67)(H,56,75)(H,57,72)(H,59,68)(H,60,73)/t24-,25-,26?,31?,32?,33?,34?,35-,41-,42?/m0/s1
• InChIKey: VZVINIDDBCIRBZ-OWBWSZCQSA-N
• XLogP: -3.91
• TPSA: 428.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.24
LogP ≤ 5	-3.91
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-[6-[[(34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-[6-[[(34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate (CID 90399019) is (2,5-dioxopyrrolidin-1-yl) N-[6-[[(34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) N-[6-[[(34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) N-[6-[[(34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2Cc3c([nH]c4cc(OCCCCCCNC(=O)ON5C(=O)CCC5=O)ccc34)SCC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC([C@@H](C)[C@@H](O)CO)C(=O)N2.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) N-[6-[[(34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate?

The InChIKey is VZVINIDDBCIRBZ-OWBWSZCQSA-N. The full InChI is InChI=1S/C50H70N12O17S/c1-4-24(2)41-46(74)54-19-37(67)55-33-23-80-48-29(28-10-9-27(16-30(28)58-48)78-14-8-6-5-7-13-52-50(77)79-62-39(69)11-12-40(62)70)17-31(43(71)53-20-38(68)59-41)56-47(75)42(25(3)35(65)22-63)60-45(73)34-15-26(64)21-61(34)49(76)32(18-36(51)66)57-44(33)72/h9-10,16,24-26,31-35,41-42,58,63-65H,4-8,11-15,17-23H2,1-3H3,(H2,51,66)(H,52,77)(H,53,71)(H,54,74)(H,55,67)(H,56,75)(H,57,72)(H,59,68)(H,60,73)/t24-,25-,26?,31?,32?,33?,34?,35-,41-,42?/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) N-[6-[[(34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate?

(2,5-dioxopyrrolidin-1-yl) N-[6-[[(34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate has a molecular weight of 1143.24 g/mol, XLogP of -3.91, 16 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) N-[6-[[(34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate is sourced from PubChem (CID 90399019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).