CID 140895380

C34H59N3O8 — CID 140895380

IUPAC—
SMILESCC1(C)CC(COC(=O)CC(CC(=O)OCC2CC(C)(C)N([O])C2(C)C)CC(=O)OCC2CC(C)(C)N([O])C2(C)C)C(C)(C)N1
InChIInChI=1S/C34H59N3O8/c1-29(2)16-23(32(7,8)35-29)19-43-26(38)13-22(14-27(39)44-20-24-17-30(3,4)36(41)33(24,9)10)15-28(40)45-21-25-18-31(5,6)37(42)34(25,11)12/h22-25,35H,13-21H2,1-12H3
InChIKeyOEMNUCRMQJIWIS-UHFFFAOYSA-N
MW637.86 g/mol
LogP5.02
Rot. Bonds12

About CID 140895380

CID 140895380 (PubChem CID 140895380) has the molecular formula C34H59N3O8 and a molecular weight of 637.86 g/mol.

Molecular Properties

Compound NameCID 140895380
PubChem CID140895380
Molecular FormulaC34H59N3O8
Molecular Weight637.86 g/mol
Exact Mass637.43
IUPAC Name—
SMILESCC1(C)CC(COC(=O)CC(CC(=O)OCC2CC(C)(C)N([O])C2(C)C)CC(=O)OCC2CC(C)(C)N([O])C2(C)C)C(C)(C)N1
InChIInChI=1S/C34H59N3O8/c1-29(2)16-23(32(7,8)35-29)19-43-26(38)13-22(14-27(39)44-20-24-17-30(3,4)36(41)33(24,9)10)15-28(40)45-21-25-18-31(5,6)37(42)34(25,11)12/h22-25,35H,13-21H2,1-12H3
InChIKeyOEMNUCRMQJIWIS-UHFFFAOYSA-N
XLogP5.02
TPSA137.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.86
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

CID 140895329
CID 140895329
tetrakis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] butane-1,2,3,4-tetracarboxylate
CID 138723976
1-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 3-[2-hydroxy-2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]pentanedioate
CID 146527756
(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 2-[[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]-2-oxoethyl]-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]amino]acetate
CID 138724844
2-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 1-O,4-O,5-O-tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] benzene-1,2,4,5-tetracarboxylate
CID 138724121
1-O-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] 7-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-methoxy-4-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]heptanedioate
CID 140895320
methane;(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 2-[2-[bis[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]amino]ethyl-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]amino]acetate;(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 2-[[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]-2-oxoethyl]-[2-[[2-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]-2-oxoethyl]-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]amino]ethyl]amino]acetate;(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 2-[[2-oxo-2-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxy]ethyl]-[2-[[2-oxo-2-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxy]ethyl]-[2-oxo-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]amino]ethyl]amino]acetate;dihydrate
CID 158036203
tris[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 2-hydroxypropane-1,2,3-tricarboxylate
CID 138723945
bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] cyclohexane-1,4-dicarboxylate
CID 138723963
bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[2-hydroxy-2-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]ethyl]-4-methoxyheptanedioate
CID 138724250
CID 58178672
CID 58178672
2-O-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 1-O-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
CID 146527901

Frequently Asked Questions

What is the IUPAC name of CID 140895380?
The IUPAC name of CID 140895380 (CID 140895380) is not available.
What is the SMILES notation for CID 140895380?
The canonical SMILES for CID 140895380 is CC1(C)CC(COC(=O)CC(CC(=O)OCC2CC(C)(C)N([O])C2(C)C)CC(=O)OCC2CC(C)(C)N([O])C2(C)C)C(C)(C)N1.
What is the InChIKey of CID 140895380?
The InChIKey is OEMNUCRMQJIWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N3O8/c1-29(2)16-23(32(7,8)35-29)19-43-26(38)13-22(14-27(39)44-20-24-17-30(3,4)36(41)33(24,9)10)15-28(40)45-21-25-18-31(5,6)37(42)34(25,11)12/h22-25,35H,13-21H2,1-12H3.
What are the key properties of CID 140895380?
CID 140895380 has a molecular weight of 637.86 g/mol, XLogP of 5.02, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140895380 is sourced from PubChem (CID 140895380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).