2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide

C20H32N6O5S — CID 73195488

IUPAC2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide
SMILESNC(N)=NCCCC(CO)NC(=O)CN1CCCC(NS(=O)(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C20H32N6O5S/c21-20(22)23-10-4-8-16(13-27)24-18(28)12-26-11-5-9-17(19(26)29)25-32(30,31)14-15-6-2-1-3-7-15/h1-3,6-7,16-17,25,27H,4-5,8-14H2,(H,24,28)(H4,21,22,23)
InChIKeyXDKIPFSFKKBMSP-UHFFFAOYSA-N
MW468.58 g/mol
LogP-1.37
Rot. Bonds12

About 2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide

2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide (PubChem CID 73195488) has the molecular formula C20H32N6O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide
PubChem CID73195488
Molecular FormulaC20H32N6O5S
Molecular Weight468.58 g/mol
Exact Mass468.22
IUPAC Name2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide
SMILESNC(N)=NCCCC(CO)NC(=O)CN1CCCC(NS(=O)(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C20H32N6O5S/c21-20(22)23-10-4-8-16(13-27)24-18(28)12-26-11-5-9-17(19(26)29)25-32(30,31)14-15-6-2-1-3-7-15/h1-3,6-7,16-17,25,27H,4-5,8-14H2,(H,24,28)(H4,21,22,23)
InChIKeyXDKIPFSFKKBMSP-UHFFFAOYSA-N
XLogP-1.37
TPSA180.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 5-1.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide
CID 54336620
2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide
CID 135528135
(2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide
CID 10768481
N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide
CID 54386503
benzyl (NE)-N-[[3-[(2S)-2-[[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]amino]-3-hydroxypropyl]piperidin-1-yl]-(phenylmethoxycarbonylamino)methylidene]carbamate
CID 15431804
N-[(4-aminocyclohexyl)methyl]-2-[3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 22985418
2-[2-oxo-3-(2-phenylethylsulfonylamino)piperidin-1-yl]acetic acid
CID 10688512
(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 46899741
N-(1-benzyl-2-oxopyrrolidin-3-yl)-1-phenylmethanesulfonamide
CID 47083121
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 107861264
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 102673706
methyl 6-[(E)-N'-[2-[(3S)-3-(benzylsulfonylamino)-2-oxoazepan-1-yl]acetyl]oxycarbamimidoyl]pyridine-3-carboxylate
CID 59048411

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide?
The IUPAC name of 2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide (CID 73195488) is 2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide.
What is the SMILES notation for 2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide?
The canonical SMILES for 2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide is NC(N)=NCCCC(CO)NC(=O)CN1CCCC(NS(=O)(=O)Cc2ccccc2)C1=O.
What is the InChIKey of 2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide?
The InChIKey is XDKIPFSFKKBMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O5S/c21-20(22)23-10-4-8-16(13-27)24-18(28)12-26-11-5-9-17(19(26)29)25-32(30,31)14-15-6-2-1-3-7-15/h1-3,6-7,16-17,25,27H,4-5,8-14H2,(H,24,28)(H4,21,22,23).
What are the key properties of 2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide?
2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide has a molecular weight of 468.58 g/mol, XLogP of -1.37, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide is sourced from PubChem (CID 73195488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).