(2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C29H33N5O3 — CID 118138748

IUPAC(2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1cc(-c2ccccc2)ccc1N1CCCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C29H33N5O3/c30-25(28(36)37)17-20-9-11-22(12-10-20)27(35)33-29(31)32-19-24-18-23(21-7-3-1-4-8-21)13-14-26(24)34-15-5-2-6-16-34/h1,3-4,7-14,18,25H,2,5-6,15-17,19,30H2,(H,36,37)(H3,31,32,33,35)/t25-/m0/s1
InChIKeyPJLPZLKAPWLCAH-VWLOTQADSA-N
MW499.62 g/mol
LogP3.54
Rot. Bonds8

About (2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138748) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138748
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name(2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1cc(-c2ccccc2)ccc1N1CCCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C29H33N5O3/c30-25(28(36)37)17-20-9-11-22(12-10-20)27(35)33-29(31)32-19-24-18-23(21-7-3-1-4-8-21)13-14-26(24)34-15-5-2-6-16-34/h1,3-4,7-14,18,25H,2,5-6,15-17,19,30H2,(H,36,37)(H3,31,32,33,35)/t25-/m0/s1
InChIKeyPJLPZLKAPWLCAH-VWLOTQADSA-N
XLogP3.54
TPSA134.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.54
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

2-amino-3-[4-[[N'-[(2-morpholin-4-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138696
(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-methylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 127047046
(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138459
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'-[[2-(3-hydroxypyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138531
(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-(4-methoxyphenoxy)-6-piperidin-1-ylphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138687
2-amino-3-[4-[[N'-[(2,3-dichlorophenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138580
(2S)-2-amino-3-[4-[[N'-[[2-(3-fluorophenyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138482
(2S)-2-amino-3-[4-[[N'-[(2,5-dimethylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138500
(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-3-chloro-6-methoxyphenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138591
ethyl (2S)-2-amino-3-[4-[[N'-[(2-phenoxy-6-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoate
CID 127047191

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138748) is (2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N\Cc1cc(-c2ccccc2)ccc1N1CCCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is PJLPZLKAPWLCAH-VWLOTQADSA-N. The full InChI is InChI=1S/C29H33N5O3/c30-25(28(36)37)17-20-9-11-22(12-10-20)27(35)33-29(31)32-19-24-18-23(21-7-3-1-4-8-21)13-14-26(24)34-15-5-2-6-16-34/h1,3-4,7-14,18,25H,2,5-6,15-17,19,30H2,(H,36,37)(H3,31,32,33,35)/t25-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 499.62 g/mol, XLogP of 3.54, 8 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'-[(5-phenyl-2-piperidin-1-ylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).