(1R,2S)-1-oxido-1-[2-[(1R,2S)-1-oxido-2-[[2,4,6-tri(propan-2-yl)phenyl]carbamoyl]pyrrolidin-1-ium-1-yl]ethyl]-N-[2,4,6-tri(propan-2-yl)phenyl]pyrrolidin-1-ium-2-carboxamide

C42H66N4O4 — CID 139189216

IUPAC(1R,2S)-1-oxido-1-[2-[(1R,2S)-1-oxido-2-[[2,4,6-tri(propan-2-yl)phenyl]carbamoyl]pyrrolidin-1-ium-1-yl]ethyl]-N-[2,4,6-tri(propan-2-yl)phenyl]pyrrolidin-1-ium-2-carboxamide
SMILESCC(C)c1cc(C(C)C)c(NC(=O)[C@@H]2CCC[N@@+]2([O-])CC[N@+]2([O-])CCC[C@H]2C(=O)Nc2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C42H66N4O4/c1-25(2)31-21-33(27(5)6)39(34(22-31)28(7)8)43-41(47)37-15-13-17-45(37,49)19-20-46(50)18-14-16-38(46)42(48)44-40-35(29(9)10)23-32(26(3)4)24-36(40)30(11)12/h21-30,37-38H,13-20H2,1-12H3,(H,43,47)(H,44,48)/t37-,38-,45+,46+/m0/s1
InChIKeyQHVSRAWOVHPJND-KSYHCCACSA-N
MW691.01 g/mol
LogP9.96
Rot. Bonds13

About (1R,2S)-1-oxido-1-[2-[(1R,2S)-1-oxido-2-[[2,4,6-tri(propan-2-yl)phenyl]carbamoyl]pyrrolidin-1-ium-1-yl]ethyl]-N-[2,4,6-tri(propan-2-yl)phenyl]pyrrolidin-1-ium-2-carboxamide

(1R,2S)-1-oxido-1-[2-[(1R,2S)-1-oxido-2-[[2,4,6-tri(propan-2-yl)phenyl]carbamoyl]pyrrolidin-1-ium-1-yl]ethyl]-N-[2,4,6-tri(propan-2-yl)phenyl]pyrrolidin-1-ium-2-carboxamide (PubChem CID 139189216) has the molecular formula C42H66N4O4 and a molecular weight of 691.01 g/mol. Its IUPAC name is (1R,2S)-1-oxido-1-[2-[(1R,2S)-1-oxido-2-[[2,4,6-tri(propan-2-yl)phenyl]carbamoyl]pyrrolidin-1-ium-1-yl]ethyl]-N-[2,4,6-tri(propan-2-yl)phenyl]pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(1R,2S)-1-oxido-1-[2-[(1R,2S)-1-oxido-2-[[2,4,6-tri(propan-2-yl)phenyl]carbamoyl]pyrrolidin-1-ium-1-yl]ethyl]-N-[2,4,6-tri(propan-2-yl)phenyl]pyrrolidin-1-ium-2-carboxamide
PubChem CID139189216
Molecular FormulaC42H66N4O4
Molecular Weight691.01 g/mol
Exact Mass690.51
IUPAC Name(1R,2S)-1-oxido-1-[2-[(1R,2S)-1-oxido-2-[[2,4,6-tri(propan-2-yl)phenyl]carbamoyl]pyrrolidin-1-ium-1-yl]ethyl]-N-[2,4,6-tri(propan-2-yl)phenyl]pyrrolidin-1-ium-2-carboxamide
SMILESCC(C)c1cc(C(C)C)c(NC(=O)[C@@H]2CCC[N@@+]2([O-])CC[N@+]2([O-])CCC[C@H]2C(=O)Nc2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C42H66N4O4/c1-25(2)31-21-33(27(5)6)39(34(22-31)28(7)8)43-41(47)37-15-13-17-45(37,49)19-20-46(50)18-14-16-38(46)42(48)44-40-35(29(9)10)23-32(26(3)4)24-36(40)30(11)12/h21-30,37-38H,13-20H2,1-12H3,(H,43,47)(H,44,48)/t37-,38-,45+,46+/m0/s1
InChIKeyQHVSRAWOVHPJND-KSYHCCACSA-N
XLogP9.96
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.01
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-oxido-1-[2-[(1R,2S)-1-oxido-2-[[2,4,6-tri(propan-2-yl)phenyl]carbamoyl]pyrrolidin-1-ium-1-yl]ethyl]-N-[2,4,6-tri(propan-2-yl)phenyl]pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (1R,2S)-1-oxido-1-[2-[(1R,2S)-1-oxido-2-[[2,4,6-tri(propan-2-yl)phenyl]carbamoyl]pyrrolidin-1-ium-1-yl]ethyl]-N-[2,4,6-tri(propan-2-yl)phenyl]pyrrolidin-1-ium-2-carboxamide (CID 139189216) is (1R,2S)-1-oxido-1-[2-[(1R,2S)-1-oxido-2-[[2,4,6-tri(propan-2-yl)phenyl]carbamoyl]pyrrolidin-1-ium-1-yl]ethyl]-N-[2,4,6-tri(propan-2-yl)phenyl]pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (1R,2S)-1-oxido-1-[2-[(1R,2S)-1-oxido-2-[[2,4,6-tri(propan-2-yl)phenyl]carbamoyl]pyrrolidin-1-ium-1-yl]ethyl]-N-[2,4,6-tri(propan-2-yl)phenyl]pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (1R,2S)-1-oxido-1-[2-[(1R,2S)-1-oxido-2-[[2,4,6-tri(propan-2-yl)phenyl]carbamoyl]pyrrolidin-1-ium-1-yl]ethyl]-N-[2,4,6-tri(propan-2-yl)phenyl]pyrrolidin-1-ium-2-carboxamide is CC(C)c1cc(C(C)C)c(NC(=O)[C@@H]2CCC[N@@+]2([O-])CC[N@+]2([O-])CCC[C@H]2C(=O)Nc2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C(C)C)c1.
What is the InChIKey of (1R,2S)-1-oxido-1-[2-[(1R,2S)-1-oxido-2-[[2,4,6-tri(propan-2-yl)phenyl]carbamoyl]pyrrolidin-1-ium-1-yl]ethyl]-N-[2,4,6-tri(propan-2-yl)phenyl]pyrrolidin-1-ium-2-carboxamide?
The InChIKey is QHVSRAWOVHPJND-KSYHCCACSA-N. The full InChI is InChI=1S/C42H66N4O4/c1-25(2)31-21-33(27(5)6)39(34(22-31)28(7)8)43-41(47)37-15-13-17-45(37,49)19-20-46(50)18-14-16-38(46)42(48)44-40-35(29(9)10)23-32(26(3)4)24-36(40)30(11)12/h21-30,37-38H,13-20H2,1-12H3,(H,43,47)(H,44,48)/t37-,38-,45+,46+/m0/s1.
What are the key properties of (1R,2S)-1-oxido-1-[2-[(1R,2S)-1-oxido-2-[[2,4,6-tri(propan-2-yl)phenyl]carbamoyl]pyrrolidin-1-ium-1-yl]ethyl]-N-[2,4,6-tri(propan-2-yl)phenyl]pyrrolidin-1-ium-2-carboxamide?
(1R,2S)-1-oxido-1-[2-[(1R,2S)-1-oxido-2-[[2,4,6-tri(propan-2-yl)phenyl]carbamoyl]pyrrolidin-1-ium-1-yl]ethyl]-N-[2,4,6-tri(propan-2-yl)phenyl]pyrrolidin-1-ium-2-carboxamide has a molecular weight of 691.01 g/mol, XLogP of 9.96, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-oxido-1-[2-[(1R,2S)-1-oxido-2-[[2,4,6-tri(propan-2-yl)phenyl]carbamoyl]pyrrolidin-1-ium-1-yl]ethyl]-N-[2,4,6-tri(propan-2-yl)phenyl]pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 139189216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).