N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide

C21H31N5O5S — CID 54386503

IUPACN-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide
SMILESC=C(N)NCCCC(C=O)NC(=O)CN1CCCC(NS(=O)(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C21H31N5O5S/c1-16(22)23-11-5-9-18(14-27)24-20(28)13-26-12-6-10-19(21(26)29)25-32(30,31)15-17-7-3-2-4-8-17/h2-4,7-8,14,18-19,23,25H,1,5-6,9-13,15,22H2,(H,24,28)
InChIKeyVDPLZOFTJUPGQU-UHFFFAOYSA-N
MW465.58 g/mol
LogP-0.42
Rot. Bonds13

About N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide

N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide (PubChem CID 54386503) has the molecular formula C21H31N5O5S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide
PubChem CID54386503
Molecular FormulaC21H31N5O5S
Molecular Weight465.58 g/mol
Exact Mass465.20
IUPAC NameN-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide
SMILESC=C(N)NCCCC(C=O)NC(=O)CN1CCCC(NS(=O)(=O)Cc2ccccc2)C1=O
InChIInChI=1S/C21H31N5O5S/c1-16(22)23-11-5-9-18(14-27)24-20(28)13-26-12-6-10-19(21(26)29)25-32(30,31)15-17-7-3-2-4-8-17/h2-4,7-8,14,18-19,23,25H,1,5-6,9-13,15,22H2,(H,24,28)
InChIKeyVDPLZOFTJUPGQU-UHFFFAOYSA-N
XLogP-0.42
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]acetamide
CID 73195488
2-[(3S)-3-(benzylsulfonylamino)-2-oxopyrrolidin-1-yl]-N-[(2S)-1-hydroxy-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentan-2-yl]acetamide
CID 135528135
N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide
CID 54336620
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
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-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 94799079
N-(1-benzyl-2-oxopyrrolidin-3-yl)-1-phenylmethanesulfonamide
CID 47083121
6-[[1-[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]amino]-6-oxohexanoic acid
CID 59052524
(2S)-N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[(3S)-3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]propanamide
CID 10768481
N-[(1-acetyl-2-amino-5,6-dihydro-4H-pyrimidin-5-yl)methyl]-2-[(3S)-3-[(3-fluorophenyl)methylsulfonylamino]-2-oxoazepan-1-yl]acetamide
CID 59048404
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 N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide?
The IUPAC name of N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide (CID 54386503) is N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide.
What is the SMILES notation for N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide?
The canonical SMILES for N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide is C=C(N)NCCCC(C=O)NC(=O)CN1CCCC(NS(=O)(=O)Cc2ccccc2)C1=O.
What is the InChIKey of N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide?
The InChIKey is VDPLZOFTJUPGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O5S/c1-16(22)23-11-5-9-18(14-27)24-20(28)13-26-12-6-10-19(21(26)29)25-32(30,31)15-17-7-3-2-4-8-17/h2-4,7-8,14,18-19,23,25H,1,5-6,9-13,15,22H2,(H,24,28).
What are the key properties of N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide?
N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide has a molecular weight of 465.58 g/mol, XLogP of -0.42, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-aminoethenylamino)-1-oxopentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide is sourced from PubChem (CID 54386503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).