(2,5-dioxopyrrolidin-1-yl) N-[6-[[(4S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-13-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-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

C51H68N12O18S — CID 90399129

About (2,5-dioxopyrrolidin-1-yl) N-[6-[[(4S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-13-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-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-[[(4S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-13-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-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 90399129) has the molecular formula C51H68N12O18S and a molecular weight of 1169.24 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) N-[6-[[(4S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-13-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-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-[[(4S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-13-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-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: 90399129
• Molecular Formula: C51H68N12O18S
• Molecular Weight: 1169.24 g/mol
• Exact Mass: 1168.45
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) N-[6-[[(4S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-13-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-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)N[C@@H](CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC([C@@H](C)C1COC(=O)O1)C(=O)N2
• InChI: InChI=1S/C51H68N12O18S/c1-4-24(2)41-46(73)55-19-37(66)56-33-23-82-48-29(28-10-9-27(16-30(28)59-48)78-14-8-6-5-7-13-53-50(76)81-63-39(68)11-12-40(63)69)17-31(43(70)54-20-38(67)60-41)57-47(74)42(25(3)35-22-79-51(77)80-35)61-45(72)34-15-26(64)21-62(34)49(75)32(18-36(52)65)58-44(33)71/h9-10,16,24-26,31-35,41-42,59,64H,4-8,11-15,17-23H2,1-3H3,(H2,52,65)(H,53,76)(H,54,70)(H,55,73)(H,56,66)(H,57,74)(H,58,71)(H,60,67)(H,61,72)/t24-,25-,26?,31?,32-,33?,34?,35?,41-,42?/m0/s1
• InChIKey: YQIPDVWLKPGNBP-RTJAKNCRSA-N
• XLogP: -2.73
• TPSA: 423.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.24
LogP ≤ 5	-2.73
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-[6-[[(4S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-13-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-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-[[(4S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-13-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-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 90399129) is (2,5-dioxopyrrolidin-1-yl) N-[6-[[(4S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-13-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-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-[[(4S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-13-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-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-[[(4S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-13-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-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)N[C@@H](CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC([C@@H](C)C1COC(=O)O1)C(=O)N2.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) N-[6-[[(4S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-13-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-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 YQIPDVWLKPGNBP-RTJAKNCRSA-N. The full InChI is InChI=1S/C51H68N12O18S/c1-4-24(2)41-46(73)55-19-37(66)56-33-23-82-48-29(28-10-9-27(16-30(28)59-48)78-14-8-6-5-7-13-53-50(76)81-63-39(68)11-12-40(63)69)17-31(43(70)54-20-38(67)60-41)57-47(74)42(25(3)35-22-79-51(77)80-35)61-45(72)34-15-26(64)21-62(34)49(75)32(18-36(52)65)58-44(33)71/h9-10,16,24-26,31-35,41-42,59,64H,4-8,11-15,17-23H2,1-3H3,(H2,52,65)(H,53,76)(H,54,70)(H,55,73)(H,56,66)(H,57,74)(H,58,71)(H,60,67)(H,61,72)/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-[[(4S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-13-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-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-[[(4S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-13-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-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 1169.24 g/mol, XLogP of -2.73, 15 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) N-[6-[[(4S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-13-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-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 90399129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).