(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide

C17H23N5O3 — CID 50997706

IUPAC(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1
InChIInChI=1S/C17H23N5O3/c1-11(2)7-15(19)17(23)20-13-5-6-21(10-13)16-4-3-14(22(24)25)8-12(16)9-18/h3-4,8,11,13,15H,5-7,10,19H2,1-2H3,(H,20,23)/t13-,15-/m0/s1
InChIKeyGRCDXIYEUFMLKJ-ZFWWWQNUSA-N
MW345.40 g/mol
LogP1.53
Rot. Bonds6

About (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide

(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide (PubChem CID 50997706) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide
PubChem CID50997706
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1
InChIInChI=1S/C17H23N5O3/c1-11(2)7-15(19)17(23)20-13-5-6-21(10-13)16-4-3-14(22(24)25)8-12(16)9-18/h3-4,8,11,13,15H,5-7,10,19H2,1-2H3,(H,20,23)/t13-,15-/m0/s1
InChIKeyGRCDXIYEUFMLKJ-ZFWWWQNUSA-N
XLogP1.53
TPSA125.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide
CID 50997704
(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-4-methylpentanamide;hydrochloride
CID 67060411
tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate
CID 123322790
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
(2S)-2-amino-N-[(3S)-1-(2-cyano-4,5-difluorophenyl)pyrrolidin-3-yl]butanamide
CID 50996092
(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]pentanamide;hydrochloride
CID 67060483
(2S)-2-amino-N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-methylpentanamide
CID 119884424
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide
CID 67060644
2-amino-N-[1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide
CID 75597941
(2S)-2-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-4-methylpentanamide;dihydrochloride
CID 119899554
N-[1-(2-cyano-4-sulfamoylphenyl)piperidin-3-yl]-2-methylpropanamide
CID 133354622

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide (CID 50997706) is (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)N[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1.
What is the InChIKey of (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide?
The InChIKey is GRCDXIYEUFMLKJ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-11(2)7-15(19)17(23)20-13-5-6-21(10-13)16-4-3-14(22(24)25)8-12(16)9-18/h3-4,8,11,13,15H,5-7,10,19H2,1-2H3,(H,20,23)/t13-,15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide?
(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide has a molecular weight of 345.40 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]-4-methylpentanamide is sourced from PubChem (CID 50997706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).