(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C25H33N5O3 — CID 127047046

IUPAC(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cccc(N2CCCCCC2)c1C/N=C(\N)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C25H33N5O3/c1-17-7-6-8-22(30-13-4-2-3-5-14-30)20(17)16-28-25(27)29-23(31)19-11-9-18(10-12-19)15-21(26)24(32)33/h6-12,21H,2-5,13-16,26H2,1H3,(H,32,33)(H3,27,28,29,31)/t21-/m0/s1
InChIKeyYFCSQEFQCZGIEL-NRFANRHFSA-N
MW451.57 g/mol
LogP2.57
Rot. Bonds7

About (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 127047046) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID127047046
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cccc(N2CCCCCC2)c1C/N=C(\N)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C25H33N5O3/c1-17-7-6-8-22(30-13-4-2-3-5-14-30)20(17)16-28-25(27)29-23(31)19-11-9-18(10-12-19)15-21(26)24(32)33/h6-12,21H,2-5,13-16,26H2,1H3,(H,32,33)(H3,27,28,29,31)/t21-/m0/s1
InChIKeyYFCSQEFQCZGIEL-NRFANRHFSA-N
XLogP2.57
TPSA134.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.57
H-Bond Donors ≤ 54
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

(2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-yl-6-propan-2-yloxyphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138675
(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138459
(2S)-2-amino-3-[4-[[N'-[[2-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138687
ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate
CID 127047191
2-amino-3-[4-[[N'-[[6-(azepan-1-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138756
(2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138748
(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-3-chloro-6-methoxyphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138591
2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138696
2-amino-3-[4-[[N'-[[2-chloro-6-(3-methylpyrazol-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138781
2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138580
(2S)-2-amino-3-[4-[[N'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138531
(2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138500

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 127047046) is (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is Cc1cccc(N2CCCCCC2)c1C/N=C(\N)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is YFCSQEFQCZGIEL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-17-7-6-8-22(30-13-4-2-3-5-14-30)20(17)16-28-25(27)29-23(31)19-11-9-18(10-12-19)15-21(26)24(32)33/h6-12,21H,2-5,13-16,26H2,1H3,(H,32,33)(H3,27,28,29,31)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 451.57 g/mol, XLogP of 2.57, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 127047046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).