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

C26H30N6O3S — CID 118138498

IUPAC(2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-5-(1,3-thiazol-2-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1cc(-c2nccs2)ccc1N1CCCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C26H30N6O3S/c27-21(25(34)35)14-17-4-6-18(7-5-17)23(33)31-26(28)30-16-20-15-19(24-29-10-13-36-24)8-9-22(20)32-11-2-1-3-12-32/h4-10,13,15,21H,1-3,11-12,14,16,27H2,(H,34,35)(H3,28,30,31,33)/t21-/m0/s1
InChIKeyMGSDXKPTVNLQBE-NRFANRHFSA-N
MW506.63 g/mol
LogP3.00
Rot. Bonds8

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

(2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-5-(1,3-thiazol-2-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138498) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-5-(1,3-thiazol-2-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-5-(1,3-thiazol-2-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138498
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Name(2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-5-(1,3-thiazol-2-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N\Cc1cc(-c2nccs2)ccc1N1CCCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C26H30N6O3S/c27-21(25(34)35)14-17-4-6-18(7-5-17)23(33)31-26(28)30-16-20-15-19(24-29-10-13-36-24)8-9-22(20)32-11-2-1-3-12-32/h4-10,13,15,21H,1-3,11-12,14,16,27H2,(H,34,35)(H3,28,30,31,33)/t21-/m0/s1
InChIKeyMGSDXKPTVNLQBE-NRFANRHFSA-N
XLogP3.00
TPSA146.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-piperidin-1-yl-5-(1,3-thiazol-2-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-5-(1,3-thiazol-2-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138498) is (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-5-(1,3-thiazol-2-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-5-(1,3-thiazol-2-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-5-(1,3-thiazol-2-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N\Cc1cc(-c2nccs2)ccc1N1CCCCC1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-5-(1,3-thiazol-2-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is MGSDXKPTVNLQBE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N6O3S/c27-21(25(34)35)14-17-4-6-18(7-5-17)23(33)31-26(28)30-16-20-15-19(24-29-10-13-36-24)8-9-22(20)32-11-2-1-3-12-32/h4-10,13,15,21H,1-3,11-12,14,16,27H2,(H,34,35)(H3,28,30,31,33)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-5-(1,3-thiazol-2-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-5-(1,3-thiazol-2-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 506.63 g/mol, XLogP of 3.00, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-5-(1,3-thiazol-2-yl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).