(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide

C18H23N5O5 — CID 15735525

IUPAC(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
SMILESNCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N5O5/c19-11-16(24)21-9-2-4-15(21)18(26)22-10-1-3-14(22)17(25)20-12-5-7-13(8-6-12)23(27)28/h5-8,14-15H,1-4,9-11,19H2,(H,20,25)/t14-,15-/m0/s1
InChIKeyUUWFBAFUDUAMEM-GJZGRUSLSA-N
MW389.41 g/mol
LogP0.47
Rot. Bonds5

About (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 15735525) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
PubChem CID15735525
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
SMILESNCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N5O5/c19-11-16(24)21-9-2-4-15(21)18(26)22-10-1-3-14(22)17(25)20-12-5-7-13(8-6-12)23(27)28/h5-8,14-15H,1-4,9-11,19H2,(H,20,25)/t14-,15-/m0/s1
InChIKeyUUWFBAFUDUAMEM-GJZGRUSLSA-N
XLogP0.47
TPSA138.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.47
H-Bond Donors ≤ 52
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

(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;4-methylbenzenesulfonic acid
CID 175130723
N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 86839958
(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 11902921
(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 133126658
4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 90349211
(2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 15060326
(2S)-1-(2-aminoacetyl)-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 7408102
1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 77245497
(2R)-1-[4-(4-nitroanilino)butanoyl]pyrrolidine-2-carboxamide
CID 95339539
methyl 4-[(2S)-2-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate
CID 71352709
4-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 66982961
(2R)-1-[(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carbonyl]-N-(4-formylphenyl)pyrrolidine-2-carboxamide
CID 170549537

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide (CID 15735525) is (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide is NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide?
The InChIKey is UUWFBAFUDUAMEM-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H23N5O5/c19-11-16(24)21-9-2-4-15(21)18(26)22-10-1-3-14(22)17(25)20-12-5-7-13(8-6-12)23(27)28/h5-8,14-15H,1-4,9-11,19H2,(H,20,25)/t14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 389.41 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 15735525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).