2-[1-[(2S)-5-amino-2-[(4-carbamimidoylbenzoyl)amino]pentanoyl]piperidin-4-yl]oxyacetic acid

C20H29N5O5 — CID 10070706

IUPAC2-[1-[(2S)-5-amino-2-[(4-carbamimidoylbenzoyl)amino]pentanoyl]piperidin-4-yl]oxyacetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](CCCN)C(=O)N2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C20H29N5O5/c21-9-1-2-16(24-19(28)14-5-3-13(4-6-14)18(22)23)20(29)25-10-7-15(8-11-25)30-12-17(26)27/h3-6,15-16H,1-2,7-12,21H2,(H3,22,23)(H,24,28)(H,26,27)/t16-/m0/s1
InChIKeyVDZAQYCLPWRDML-INIZCTEOSA-N
MW419.48 g/mol
LogP-0.10
Rot. Bonds10

About 2-[1-[(2S)-5-amino-2-[(4-carbamimidoylbenzoyl)amino]pentanoyl]piperidin-4-yl]oxyacetic acid

2-[1-[(2S)-5-amino-2-[(4-carbamimidoylbenzoyl)amino]pentanoyl]piperidin-4-yl]oxyacetic acid (PubChem CID 10070706) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[1-[(2S)-5-amino-2-[(4-carbamimidoylbenzoyl)amino]pentanoyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(2S)-5-amino-2-[(4-carbamimidoylbenzoyl)amino]pentanoyl]piperidin-4-yl]oxyacetic acid
PubChem CID10070706
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Name2-[1-[(2S)-5-amino-2-[(4-carbamimidoylbenzoyl)amino]pentanoyl]piperidin-4-yl]oxyacetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@@H](CCCN)C(=O)N2CCC(OCC(=O)O)CC2)cc1
InChIInChI=1S/C20H29N5O5/c21-9-1-2-16(24-19(28)14-5-3-13(4-6-14)18(22)23)20(29)25-10-7-15(8-11-25)30-12-17(26)27/h3-6,15-16H,1-2,7-12,21H2,(H3,22,23)(H,24,28)(H,26,27)/t16-/m0/s1
InChIKeyVDZAQYCLPWRDML-INIZCTEOSA-N
XLogP-0.10
TPSA171.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 2-[1-[(2S)-5-amino-2-[(4-carbamimidoylbenzoyl)amino]pentanoyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(2S)-5-amino-2-[(4-carbamimidoylbenzoyl)amino]pentanoyl]piperidin-4-yl]oxyacetic acid (CID 10070706) is 2-[1-[(2S)-5-amino-2-[(4-carbamimidoylbenzoyl)amino]pentanoyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(2S)-5-amino-2-[(4-carbamimidoylbenzoyl)amino]pentanoyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(2S)-5-amino-2-[(4-carbamimidoylbenzoyl)amino]pentanoyl]piperidin-4-yl]oxyacetic acid is [H]/N=C(\N)c1ccc(C(=O)N[C@@H](CCCN)C(=O)N2CCC(OCC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[(2S)-5-amino-2-[(4-carbamimidoylbenzoyl)amino]pentanoyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is VDZAQYCLPWRDML-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29N5O5/c21-9-1-2-16(24-19(28)14-5-3-13(4-6-14)18(22)23)20(29)25-10-7-15(8-11-25)30-12-17(26)27/h3-6,15-16H,1-2,7-12,21H2,(H3,22,23)(H,24,28)(H,26,27)/t16-/m0/s1.
What are the key properties of 2-[1-[(2S)-5-amino-2-[(4-carbamimidoylbenzoyl)amino]pentanoyl]piperidin-4-yl]oxyacetic acid?
2-[1-[(2S)-5-amino-2-[(4-carbamimidoylbenzoyl)amino]pentanoyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 419.48 g/mol, XLogP of -0.10, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-5-amino-2-[(4-carbamimidoylbenzoyl)amino]pentanoyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 10070706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).