ethyl 1-[(2S)-2-amino-4-[[(3R)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]piperidine-4-carboxylate

C19H34N6O4 — CID 167012737

IUPACethyl 1-[(2S)-2-amino-4-[[(3R)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]piperidine-4-carboxylate
SMILES[H]/N=C(\N)N1CCC[C@H](CNC(=O)C[C@H](N)C(=O)N2CCC(C(=O)OCC)CC2)C1
InChIInChI=1S/C19H34N6O4/c1-2-29-18(28)14-5-8-24(9-6-14)17(27)15(20)10-16(26)23-11-13-4-3-7-25(12-13)19(21)22/h13-15H,2-12,20H2,1H3,(H3,21,22)(H,23,26)/t13-,15+/m1/s1
InChIKeyTYTCEUBYLXINCG-HIFRSBDPSA-N
MW410.52 g/mol
LogP-0.77
Rot. Bonds7

About ethyl 1-[(2S)-2-amino-4-[[(3R)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]piperidine-4-carboxylate

ethyl 1-[(2S)-2-amino-4-[[(3R)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]piperidine-4-carboxylate (PubChem CID 167012737) has the molecular formula C19H34N6O4 and a molecular weight of 410.52 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-amino-4-[[(3R)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-amino-4-[[(3R)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]piperidine-4-carboxylate
PubChem CID167012737
Molecular FormulaC19H34N6O4
Molecular Weight410.52 g/mol
Exact Mass410.26
IUPAC Nameethyl 1-[(2S)-2-amino-4-[[(3R)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]piperidine-4-carboxylate
SMILES[H]/N=C(\N)N1CCC[C@H](CNC(=O)C[C@H](N)C(=O)N2CCC(C(=O)OCC)CC2)C1
InChIInChI=1S/C19H34N6O4/c1-2-29-18(28)14-5-8-24(9-6-14)17(27)15(20)10-16(26)23-11-13-4-3-7-25(12-13)19(21)22/h13-15H,2-12,20H2,1H3,(H3,21,22)(H,23,26)/t13-,15+/m1/s1
InChIKeyTYTCEUBYLXINCG-HIFRSBDPSA-N
XLogP-0.77
TPSA154.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
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 ethyl 1-[(2S)-2-amino-4-[[(3R)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-amino-4-[[(3R)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]piperidine-4-carboxylate (CID 167012737) is ethyl 1-[(2S)-2-amino-4-[[(3R)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-amino-4-[[(3R)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-amino-4-[[(3R)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]piperidine-4-carboxylate is [H]/N=C(\N)N1CCC[C@H](CNC(=O)C[C@H](N)C(=O)N2CCC(C(=O)OCC)CC2)C1.
What is the InChIKey of ethyl 1-[(2S)-2-amino-4-[[(3R)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]piperidine-4-carboxylate?
The InChIKey is TYTCEUBYLXINCG-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H34N6O4/c1-2-29-18(28)14-5-8-24(9-6-14)17(27)15(20)10-16(26)23-11-13-4-3-7-25(12-13)19(21)22/h13-15H,2-12,20H2,1H3,(H3,21,22)(H,23,26)/t13-,15+/m1/s1.
What are the key properties of ethyl 1-[(2S)-2-amino-4-[[(3R)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]piperidine-4-carboxylate?
ethyl 1-[(2S)-2-amino-4-[[(3R)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]piperidine-4-carboxylate has a molecular weight of 410.52 g/mol, XLogP of -0.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-amino-4-[[(3R)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 167012737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).