(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C16H21N5O5 — CID 14603770

IUPAC(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)CNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H21N5O5/c17-14(22)9-19-15(23)13(20-16(24)12-2-1-7-18-12)8-10-3-5-11(6-4-10)21(25)26/h3-6,12-13,18H,1-2,7-9H2,(H2,17,22)(H,19,23)(H,20,24)/t12-,13-/m0/s1
InChIKeyOQEIVYKPSALGDF-STQMWFEESA-N
MW363.37 g/mol
LogP-1.02
Rot. Bonds8

About (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 14603770) has the molecular formula C16H21N5O5 and a molecular weight of 363.37 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID14603770
Molecular FormulaC16H21N5O5
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESNC(=O)CNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H21N5O5/c17-14(22)9-19-15(23)13(20-16(24)12-2-1-7-18-12)8-10-3-5-11(6-4-10)21(25)26/h3-6,12-13,18H,1-2,7-9H2,(H2,17,22)(H,19,23)(H,20,24)/t12-,13-/m0/s1
InChIKeyOQEIVYKPSALGDF-STQMWFEESA-N
XLogP-1.02
TPSA156.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 14603770) is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is NC(=O)CNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is OQEIVYKPSALGDF-STQMWFEESA-N. The full InChI is InChI=1S/C16H21N5O5/c17-14(22)9-19-15(23)13(20-16(24)12-2-1-7-18-12)8-10-3-5-11(6-4-10)21(25)26/h3-6,12-13,18H,1-2,7-9H2,(H2,17,22)(H,19,23)(H,20,24)/t12-,13-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 363.37 g/mol, XLogP of -1.02, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 14603770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).