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

C25H33N5O3 — CID 118138643

IUPAC(2S)-2-amino-3-[4-[[N'-[[2-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCC1CC(C)CN(c2ccccc2C/N=C(\N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)C1
InChIInChI=1S/C25H33N5O3/c1-16-11-17(2)15-30(14-16)22-6-4-3-5-20(22)13-28-25(27)29-23(31)19-9-7-18(8-10-19)12-21(26)24(32)33/h3-10,16-17,21H,11-15,26H2,1-2H3,(H,32,33)(H3,27,28,29,31)/t16?,17?,21-/m0/s1
InChIKeyKHBXAOMQJPOSSQ-BPZDKFOGSA-N
MW451.57 g/mol
LogP2.37
Rot. Bonds7

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

(2S)-2-amino-3-[4-[[N'-[[2-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138643) 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-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[[2-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138643
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name(2S)-2-amino-3-[4-[[N'-[[2-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESCC1CC(C)CN(c2ccccc2C/N=C(\N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)C1
InChIInChI=1S/C25H33N5O3/c1-16-11-17(2)15-30(14-16)22-6-4-3-5-20(22)13-28-25(27)29-23(31)19-9-7-18(8-10-19)12-21(26)24(32)33/h3-10,16-17,21H,11-15,26H2,1-2H3,(H,32,33)(H3,27,28,29,31)/t16?,17?,21-/m0/s1
InChIKeyKHBXAOMQJPOSSQ-BPZDKFOGSA-N
XLogP2.37
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 ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138643) is (2S)-2-amino-3-[4-[[N'-[[2-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[[2-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[[2-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is CC1CC(C)CN(c2ccccc2C/N=C(\N)NC(=O)c2ccc(C[C@H](N)C(=O)O)cc2)C1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[[2-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is KHBXAOMQJPOSSQ-BPZDKFOGSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-16-11-17(2)15-30(14-16)22-6-4-3-5-20(22)13-28-25(27)29-23(31)19-9-7-18(8-10-19)12-21(26)24(32)33/h3-10,16-17,21H,11-15,26H2,1-2H3,(H,32,33)(H3,27,28,29,31)/t16?,17?,21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[[2-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[[2-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 451.57 g/mol, XLogP of 2.37, 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-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).