2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide

C17H32N6O5S — CID 10526735

IUPAC2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide
SMILES[H]/N=C(\N)N1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)CCCC)C2=O)C1O
InChIInChI=1S/C17H32N6O5S/c1-2-3-10-29(27,28)21-13-7-4-8-22(15(13)25)11-14(24)20-12-6-5-9-23(16(12)26)17(18)19/h12-13,16,21,26H,2-11H2,1H3,(H3,18,19)(H,20,24)/t12-,13-,16?/m0/s1
InChIKeyZTMCBLKOXLBNEN-VORVDWIASA-N
MW432.55 g/mol
LogP-1.51
Rot. Bonds8

About 2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide

2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide (PubChem CID 10526735) has the molecular formula C17H32N6O5S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide
PubChem CID10526735
Molecular FormulaC17H32N6O5S
Molecular Weight432.55 g/mol
Exact Mass432.22
IUPAC Name2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide
SMILES[H]/N=C(\N)N1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)CCCC)C2=O)C1O
InChIInChI=1S/C17H32N6O5S/c1-2-3-10-29(27,28)21-13-7-4-8-22(15(13)25)11-14(24)20-12-6-5-9-23(16(12)26)17(18)19/h12-13,16,21,26H,2-11H2,1H3,(H3,18,19)(H,20,24)/t12-,13-,16?/m0/s1
InChIKeyZTMCBLKOXLBNEN-VORVDWIASA-N
XLogP-1.51
TPSA168.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 5-1.51
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-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide?
The IUPAC name of 2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide (CID 10526735) is 2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide is [H]/N=C(\N)N1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)CCCC)C2=O)C1O.
What is the InChIKey of 2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide?
The InChIKey is ZTMCBLKOXLBNEN-VORVDWIASA-N. The full InChI is InChI=1S/C17H32N6O5S/c1-2-3-10-29(27,28)21-13-7-4-8-22(15(13)25)11-14(24)20-12-6-5-9-23(16(12)26)17(18)19/h12-13,16,21,26H,2-11H2,1H3,(H3,18,19)(H,20,24)/t12-,13-,16?/m0/s1.
What are the key properties of 2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide?
2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide has a molecular weight of 432.55 g/mol, XLogP of -1.51, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(butylsulfonylamino)-2-oxopiperidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]acetamide is sourced from PubChem (CID 10526735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).