(2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine

C26H25N3O2S2 — CID 10528558

IUPAC(2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
SMILESO=[N+]([O-])[C@H]1[C@H](NCc2ccccc2)[C@@H](c2cccs2)N(Cc2ccccc2)[C@@H]1c1cccs1
InChIInChI=1S/C26H25N3O2S2/c30-29(31)26-23(27-17-19-9-3-1-4-10-19)24(21-13-7-15-32-21)28(18-20-11-5-2-6-12-20)25(26)22-14-8-16-33-22/h1-16,23-27H,17-18H2/t23-,24-,25-,26+/m1/s1
InChIKeyFABYPKNWLULAJW-POTDNYQPSA-N
MW475.64 g/mol
LogP5.91
Rot. Bonds8

About (2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine

(2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine (PubChem CID 10528558) has the molecular formula C26H25N3O2S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is (2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
PubChem CID10528558
Molecular FormulaC26H25N3O2S2
Molecular Weight475.64 g/mol
Exact Mass475.14
IUPAC Name(2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
SMILESO=[N+]([O-])[C@H]1[C@H](NCc2ccccc2)[C@@H](c2cccs2)N(Cc2ccccc2)[C@@H]1c1cccs1
InChIInChI=1S/C26H25N3O2S2/c30-29(31)26-23(27-17-19-9-3-1-4-10-19)24(21-13-7-15-32-21)28(18-20-11-5-2-6-12-20)25(26)22-14-8-16-33-22/h1-16,23-27H,17-18H2/t23-,24-,25-,26+/m1/s1
InChIKeyFABYPKNWLULAJW-POTDNYQPSA-N
XLogP5.91
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(4-thiophen-2-ylphenyl)methyl]ethane-1,2-diamine
CID 118155710
N,N'-dibenzyl-1,2-dithiophen-2-ylethane-1,2-diamine
CID 134942783
trans-(1S,2S)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine
CID 139255778
1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine
CID 44532730
2-phenyl-2-pyrrolidin-1-yl-N-(thiophen-3-ylmethyl)ethanamine
CID 43180879
1-[2-(nitrosomethyl)pyrrolidin-1-yl]-N-[(E)-3-phenylprop-2-enyl]-3-thiophen-2-ylpropan-2-amine
CID 89111316
(2S,5S)-1-benzyl-3-nitro-2,5-dithiophen-2-yl-2,5-dihydropyrrole
CID 10547012
(2S,3R,4S,5S)-N,1-dimethyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
CID 10663707
(2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
CID 10716368
trans-(1R,2R)-1-N,2-N-bis[(4-phenylthiophen-2-yl)methyl]cyclohexane-1,2-diamine
CID 25208320
(2R)-2-phenyl-2-pyrrolidin-1-yl-N-(thiophen-3-ylmethyl)ethanamine
CID 28624199
(2S)-2-phenyl-2-pyrrolidin-1-yl-N-(thiophen-3-ylmethyl)ethanamine
CID 28624201

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine?
The IUPAC name of (2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine (CID 10528558) is (2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine?
The canonical SMILES for (2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine is O=[N+]([O-])[C@H]1[C@H](NCc2ccccc2)[C@@H](c2cccs2)N(Cc2ccccc2)[C@@H]1c1cccs1.
What is the InChIKey of (2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine?
The InChIKey is FABYPKNWLULAJW-POTDNYQPSA-N. The full InChI is InChI=1S/C26H25N3O2S2/c30-29(31)26-23(27-17-19-9-3-1-4-10-19)24(21-13-7-15-32-21)28(18-20-11-5-2-6-12-20)25(26)22-14-8-16-33-22/h1-16,23-27H,17-18H2/t23-,24-,25-,26+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine?
(2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine has a molecular weight of 475.64 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-N,1-dibenzyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 10528558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).