(2S)-2-amino-5-[4-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]anilino]-5-oxopentanoic acid

C20H22N5O4+ — CID 14304929

IUPAC(2S)-2-amino-5-[4-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]anilino]-5-oxopentanoic acid
SMILESCN1C(=O)/C(=N\c2ccc(NC(=O)CC[C@H](N)C(=O)O)cc2)c2c1ccc[n+]2C
InChIInChI=1S/C20H21N5O4/c1-24-11-3-4-15-18(24)17(19(27)25(15)2)23-13-7-5-12(6-8-13)22-16(26)10-9-14(21)20(28)29/h3-8,11,14H,9-10,21H2,1-2H3,(H,28,29)/p+1/t14-/m0/s1
InChIKeyJNINDPMWGOXTHV-AWEZNQCLSA-O
MW396.43 g/mol
LogP0.74
Rot. Bonds6

About (2S)-2-amino-5-[4-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]anilino]-5-oxopentanoic acid

(2S)-2-amino-5-[4-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]anilino]-5-oxopentanoic acid (PubChem CID 14304929) has the molecular formula C20H22N5O4+ and a molecular weight of 396.43 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]anilino]-5-oxopentanoic acid
PubChem CID14304929
Molecular FormulaC20H22N5O4+
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name(2S)-2-amino-5-[4-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]anilino]-5-oxopentanoic acid
SMILESCN1C(=O)/C(=N\c2ccc(NC(=O)CC[C@H](N)C(=O)O)cc2)c2c1ccc[n+]2C
InChIInChI=1S/C20H21N5O4/c1-24-11-3-4-15-18(24)17(19(27)25(15)2)23-13-7-5-12(6-8-13)22-16(26)10-9-14(21)20(28)29/h3-8,11,14H,9-10,21H2,1-2H3,(H,28,29)/p+1/t14-/m0/s1
InChIKeyJNINDPMWGOXTHV-AWEZNQCLSA-O
XLogP0.74
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-2-amino-5-[4-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]anilino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(2S)-2-aminopropanoyl]amino]-2-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 173361309
(2S)-2-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 101158514
(2S)-2-amino-5-[4-[bis(2-hydroxyethyl)amino]anilino]-5-oxopentanoic acid
CID 14457220
5-anilino-2-methyl-5-oxopentanoic acid
CID 2950289
(2R)-5-anilino-2-methyl-5-oxopentanoic acid
CID 976695
(2S)-2-amino-5-oxo-5-(3-phosphonoanilino)pentanoic acid
CID 45275687
2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid
CID 60919629
(2S)-2-amino-5-(4-hydroxy-3-iodoanilino)-5-oxopentanoic acid
CID 131873945
5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
CID 12873554
(2R)-5-(4-ethoxycarbonylanilino)-2-methyl-5-oxopentanoic acid
CID 845245
(2R)-2-amino-3-(3-anilino-3-oxopropyl)sulfanylpropanoic acid
CID 61142275
methyl 2-amino-5-(4-benzylanilino)-5-oxopentanoate
CID 157440518

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]anilino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[4-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]anilino]-5-oxopentanoic acid (CID 14304929) is (2S)-2-amino-5-[4-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]anilino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[4-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]anilino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[4-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]anilino]-5-oxopentanoic acid is CN1C(=O)/C(=N\c2ccc(NC(=O)CC[C@H](N)C(=O)O)cc2)c2c1ccc[n+]2C.
What is the InChIKey of (2S)-2-amino-5-[4-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]anilino]-5-oxopentanoic acid?
The InChIKey is JNINDPMWGOXTHV-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H21N5O4/c1-24-11-3-4-15-18(24)17(19(27)25(15)2)23-13-7-5-12(6-8-13)22-16(26)10-9-14(21)20(28)29/h3-8,11,14H,9-10,21H2,1-2H3,(H,28,29)/p+1/t14-/m0/s1.
What are the key properties of (2S)-2-amino-5-[4-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]anilino]-5-oxopentanoic acid?
(2S)-2-amino-5-[4-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]anilino]-5-oxopentanoic acid has a molecular weight of 396.43 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-[(1,4-dimethyl-2-oxopyrrolo[3,2-b]pyridin-4-ium-3-ylidene)amino]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 14304929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).