(4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid

C15H21N5O4 — CID 73350148

IUPAC(4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)[C@@H](N)CCC(=O)O)cc1
InChIInChI=1S/C15H21N5O4/c16-11(5-6-13(22)23)15(24)20-8-12(21)19-7-9-1-3-10(4-2-9)14(17)18/h1-4,11H,5-8,16H2,(H3,17,18)(H,19,21)(H,20,24)(H,22,23)/t11-/m0/s1
InChIKeySEXXIOSYTLBBPF-NSHDSACASA-N
MW335.36 g/mol
LogP-1.10
Rot. Bonds9

About (4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 73350148) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
PubChem CID73350148
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name(4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)[C@@H](N)CCC(=O)O)cc1
InChIInChI=1S/C15H21N5O4/c16-11(5-6-13(22)23)15(24)20-8-12(21)19-7-9-1-3-10(4-2-9)14(17)18/h1-4,11H,5-8,16H2,(H3,17,18)(H,19,21)(H,20,24)(H,22,23)/t11-/m0/s1
InChIKeySEXXIOSYTLBBPF-NSHDSACASA-N
XLogP-1.10
TPSA171.39 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.36
LogP ≤ 5-1.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 149069071
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
4-amino-5-(benzylamino)-5-oxopentanoic acid
CID 64895002
2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid
CID 58834153
(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide
CID 88877728
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride
CID 70089953
2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide
CID 143015804
2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide
CID 143015774
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-4-hydroxy-5-oxopentanoic acid
CID 15391511
(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide
CID 58834149

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 73350148) is (4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)[C@@H](N)CCC(=O)O)cc1.
What is the InChIKey of (4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The InChIKey is SEXXIOSYTLBBPF-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N5O4/c16-11(5-6-13(22)23)15(24)20-8-12(21)19-7-9-1-3-10(4-2-9)14(17)18/h1-4,11H,5-8,16H2,(H3,17,18)(H,19,21)(H,20,24)(H,22,23)/t11-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 335.36 g/mol, XLogP of -1.10, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 73350148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).