(2S)-N-anthracen-9-yl-1-[3-[(2S)-2-(anthracen-9-ylcarbamoyl)-1-oxidopyrrolidin-1-ium-1-yl]propyl]-1-oxidopyrrolidin-1-ium-2-carboxamide

C41H40N4O4 — CID 51050505

IUPAC(2S)-N-anthracen-9-yl-1-[3-[(2S)-2-(anthracen-9-ylcarbamoyl)-1-oxidopyrrolidin-1-ium-1-yl]propyl]-1-oxidopyrrolidin-1-ium-2-carboxamide
SMILESO=C(Nc1c2ccccc2cc2ccccc12)[C@@H]1CCC[N+]1([O-])CCC[N+]1([O-])CCC[C@H]1C(=O)Nc1c2ccccc2cc2ccccc12
InChIInChI=1S/C41H40N4O4/c46-40(42-38-32-16-5-1-12-28(32)26-29-13-2-6-17-33(29)38)36-20-9-22-44(36,48)24-11-25-45(49)23-10-21-37(45)41(47)43-39-34-18-7-3-14-30(34)27-31-15-4-8-19-35(31)39/h1-8,12-19,26-27,36-37H,9-11,20-25H2,(H,42,46)(H,43,47)/t36-,37-,44?,45?/m0/s1
InChIKeyAMRMCSZUGKEBCU-SBZCNWNESA-N
MW652.80 g/mol
LogP8.22
Rot. Bonds8

About (2S)-N-anthracen-9-yl-1-[3-[(2S)-2-(anthracen-9-ylcarbamoyl)-1-oxidopyrrolidin-1-ium-1-yl]propyl]-1-oxidopyrrolidin-1-ium-2-carboxamide

(2S)-N-anthracen-9-yl-1-[3-[(2S)-2-(anthracen-9-ylcarbamoyl)-1-oxidopyrrolidin-1-ium-1-yl]propyl]-1-oxidopyrrolidin-1-ium-2-carboxamide (PubChem CID 51050505) has the molecular formula C41H40N4O4 and a molecular weight of 652.80 g/mol. Its IUPAC name is (2S)-N-anthracen-9-yl-1-[3-[(2S)-2-(anthracen-9-ylcarbamoyl)-1-oxidopyrrolidin-1-ium-1-yl]propyl]-1-oxidopyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-anthracen-9-yl-1-[3-[(2S)-2-(anthracen-9-ylcarbamoyl)-1-oxidopyrrolidin-1-ium-1-yl]propyl]-1-oxidopyrrolidin-1-ium-2-carboxamide
PubChem CID51050505
Molecular FormulaC41H40N4O4
Molecular Weight652.80 g/mol
Exact Mass652.30
IUPAC Name(2S)-N-anthracen-9-yl-1-[3-[(2S)-2-(anthracen-9-ylcarbamoyl)-1-oxidopyrrolidin-1-ium-1-yl]propyl]-1-oxidopyrrolidin-1-ium-2-carboxamide
SMILESO=C(Nc1c2ccccc2cc2ccccc12)[C@@H]1CCC[N+]1([O-])CCC[N+]1([O-])CCC[C@H]1C(=O)Nc1c2ccccc2cc2ccccc12
InChIInChI=1S/C41H40N4O4/c46-40(42-38-32-16-5-1-12-28(32)26-29-13-2-6-17-33(29)38)36-20-9-22-44(36,48)24-11-25-45(49)23-10-21-37(45)41(47)43-39-34-18-7-3-14-30(34)27-31-15-4-8-19-35(31)39/h1-8,12-19,26-27,36-37H,9-11,20-25H2,(H,42,46)(H,43,47)/t36-,37-,44?,45?/m0/s1
InChIKeyAMRMCSZUGKEBCU-SBZCNWNESA-N
XLogP8.22
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-anthracen-9-ylpyrrolidine-2-carboxamide
CID 121274960
N-anthracen-9-yl-2-(cyclopropylamino)acetamide;hydrochloride
CID 90681698
(1R,2S)-1-benzyl-N-ethyl-1-oxidopiperidin-1-ium-2-carboxamide
CID 15324907
1-anthracen-9-yl-3-phenylurea
CID 102213486
anthracen-9-yl N,N-dicyclohexylcarbamate
CID 118876176
methyl (1R,2S)-1-benzyl-1-oxidopiperidin-1-ium-2-carboxylate
CID 15324904
N-naphthalen-1-ylpiperidine-4-carboxamide
CID 18073022
(2R)-N-[1-[2-[[(2R)-pyrrolidine-2-carbonyl]amino]naphthalen-1-yl]naphthalen-2-yl]pyrrolidine-2-carboxamide
CID 132555538
N'-anthracen-9-yl-N-(pyridin-2-ylmethyl)oxamide
CID 166445054
N-anthracen-9-yl-3-bromo-4-methyl-2-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 23044785
trans-(1R,2R)-2-(naphthalen-1-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 823443
(1S,4Z,8E,12S)-N-naphthalen-1-ylbicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7271639

Frequently Asked Questions

What is the IUPAC name of (2S)-N-anthracen-9-yl-1-[3-[(2S)-2-(anthracen-9-ylcarbamoyl)-1-oxidopyrrolidin-1-ium-1-yl]propyl]-1-oxidopyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-N-anthracen-9-yl-1-[3-[(2S)-2-(anthracen-9-ylcarbamoyl)-1-oxidopyrrolidin-1-ium-1-yl]propyl]-1-oxidopyrrolidin-1-ium-2-carboxamide (CID 51050505) is (2S)-N-anthracen-9-yl-1-[3-[(2S)-2-(anthracen-9-ylcarbamoyl)-1-oxidopyrrolidin-1-ium-1-yl]propyl]-1-oxidopyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-N-anthracen-9-yl-1-[3-[(2S)-2-(anthracen-9-ylcarbamoyl)-1-oxidopyrrolidin-1-ium-1-yl]propyl]-1-oxidopyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-N-anthracen-9-yl-1-[3-[(2S)-2-(anthracen-9-ylcarbamoyl)-1-oxidopyrrolidin-1-ium-1-yl]propyl]-1-oxidopyrrolidin-1-ium-2-carboxamide is O=C(Nc1c2ccccc2cc2ccccc12)[C@@H]1CCC[N+]1([O-])CCC[N+]1([O-])CCC[C@H]1C(=O)Nc1c2ccccc2cc2ccccc12.
What is the InChIKey of (2S)-N-anthracen-9-yl-1-[3-[(2S)-2-(anthracen-9-ylcarbamoyl)-1-oxidopyrrolidin-1-ium-1-yl]propyl]-1-oxidopyrrolidin-1-ium-2-carboxamide?
The InChIKey is AMRMCSZUGKEBCU-SBZCNWNESA-N. The full InChI is InChI=1S/C41H40N4O4/c46-40(42-38-32-16-5-1-12-28(32)26-29-13-2-6-17-33(29)38)36-20-9-22-44(36,48)24-11-25-45(49)23-10-21-37(45)41(47)43-39-34-18-7-3-14-30(34)27-31-15-4-8-19-35(31)39/h1-8,12-19,26-27,36-37H,9-11,20-25H2,(H,42,46)(H,43,47)/t36-,37-,44?,45?/m0/s1.
What are the key properties of (2S)-N-anthracen-9-yl-1-[3-[(2S)-2-(anthracen-9-ylcarbamoyl)-1-oxidopyrrolidin-1-ium-1-yl]propyl]-1-oxidopyrrolidin-1-ium-2-carboxamide?
(2S)-N-anthracen-9-yl-1-[3-[(2S)-2-(anthracen-9-ylcarbamoyl)-1-oxidopyrrolidin-1-ium-1-yl]propyl]-1-oxidopyrrolidin-1-ium-2-carboxamide has a molecular weight of 652.80 g/mol, XLogP of 8.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-anthracen-9-yl-1-[3-[(2S)-2-(anthracen-9-ylcarbamoyl)-1-oxidopyrrolidin-1-ium-1-yl]propyl]-1-oxidopyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 51050505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).