ethyl 4-[[(2S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoate

C27H40N6O6S — CID 129129462

IUPACethyl 4-[[(2S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoate
SMILES[H]/N=C(\N)N1CCC(C(=O)N2CC(C3CCN(S(C)(=O)=O)CC3)C[C@H]2C(=O)Nc2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C27H40N6O6S/c1-3-39-26(36)20-4-6-22(7-5-20)30-24(34)23-16-21(18-10-14-32(15-11-18)40(2,37)38)17-33(23)25(35)19-8-12-31(13-9-19)27(28)29/h4-7,18-19,21,23H,3,8-17H2,1-2H3,(H3,28,29)(H,30,34)/t21?,23-/m0/s1
InChIKeyJSUFQAAHZYFOBG-YANBTOMASA-N
MW576.72 g/mol
LogP1.30
Rot. Bonds7

About ethyl 4-[[(2S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoate

ethyl 4-[[(2S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoate (PubChem CID 129129462) has the molecular formula C27H40N6O6S and a molecular weight of 576.72 g/mol. Its IUPAC name is ethyl 4-[[(2S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoate
PubChem CID129129462
Molecular FormulaC27H40N6O6S
Molecular Weight576.72 g/mol
Exact Mass576.27
IUPAC Nameethyl 4-[[(2S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoate
SMILES[H]/N=C(\N)N1CCC(C(=O)N2CC(C3CCN(S(C)(=O)=O)CC3)C[C@H]2C(=O)Nc2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C27H40N6O6S/c1-3-39-26(36)20-4-6-22(7-5-20)30-24(34)23-16-21(18-10-14-32(15-11-18)40(2,37)38)17-33(23)25(35)19-8-12-31(13-9-19)27(28)29/h4-7,18-19,21,23H,3,8-17H2,1-2H3,(H3,28,29)(H,30,34)/t21?,23-/m0/s1
InChIKeyJSUFQAAHZYFOBG-YANBTOMASA-N
XLogP1.30
TPSA166.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 51.30
H-Bond Donors ≤ 53
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 ethyl 4-[[(2S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoate (CID 129129462) is ethyl 4-[[(2S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoate is [H]/N=C(\N)N1CCC(C(=O)N2CC(C3CCN(S(C)(=O)=O)CC3)C[C@H]2C(=O)Nc2ccc(C(=O)OCC)cc2)CC1.
What is the InChIKey of ethyl 4-[[(2S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoate?
The InChIKey is JSUFQAAHZYFOBG-YANBTOMASA-N. The full InChI is InChI=1S/C27H40N6O6S/c1-3-39-26(36)20-4-6-22(7-5-20)30-24(34)23-16-21(18-10-14-32(15-11-18)40(2,37)38)17-33(23)25(35)19-8-12-31(13-9-19)27(28)29/h4-7,18-19,21,23H,3,8-17H2,1-2H3,(H3,28,29)(H,30,34)/t21?,23-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoate?
ethyl 4-[[(2S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoate has a molecular weight of 576.72 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 129129462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).