N-[(2S)-5-[[amino-(methoxyamino)methylidene]amino]-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide

C29H42N8O5S — CID 127031769

IUPACN-[(2S)-5-[[amino-(methoxyamino)methylidene]amino]-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCON/C(N)=N/CCC[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccn1)CCc1ccccc1
InChIInChI=1S/C29H42N8O5S/c1-36-18-20-37(21-19-36)29(39)34-25(11-8-17-32-28(30)35-42-2)27(38)33-24(14-13-23-9-4-3-5-10-23)15-22-43(40,41)26-12-6-7-16-31-26/h3-7,9-10,12,15-16,22,24-25H,8,11,13-14,17-21H2,1-2H3,(H,33,38)(H,34,39)(H3,30,32,35)/b22-15+/t24-,25-/m0/s1
InChIKeyXLEWMVFPHVWAGF-JEDGLQCNSA-N
MW614.77 g/mol
LogP1.06
Rot. Bonds14

About N-[(2S)-5-[[amino-(methoxyamino)methylidene]amino]-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide

N-[(2S)-5-[[amino-(methoxyamino)methylidene]amino]-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 127031769) has the molecular formula C29H42N8O5S and a molecular weight of 614.77 g/mol. Its IUPAC name is N-[(2S)-5-[[amino-(methoxyamino)methylidene]amino]-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-5-[[amino-(methoxyamino)methylidene]amino]-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide
PubChem CID127031769
Molecular FormulaC29H42N8O5S
Molecular Weight614.77 g/mol
Exact Mass614.30
IUPAC NameN-[(2S)-5-[[amino-(methoxyamino)methylidene]amino]-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCON/C(N)=N/CCC[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccn1)CCc1ccccc1
InChIInChI=1S/C29H42N8O5S/c1-36-18-20-37(21-19-36)29(39)34-25(11-8-17-32-28(30)35-42-2)27(38)33-24(14-13-23-9-4-3-5-10-23)15-22-43(40,41)26-12-6-7-16-31-26/h3-7,9-10,12,15-16,22,24-25H,8,11,13-14,17-21H2,1-2H3,(H,33,38)(H,34,39)(H3,30,32,35)/b22-15+/t24-,25-/m0/s1
InChIKeyXLEWMVFPHVWAGF-JEDGLQCNSA-N
XLogP1.06
TPSA171.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.77
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11693295
2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-butan-2-ylacetamide
CID 16251559
4-methyl-N-((S)-1-oxo-1-((S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-ylamino)-3-(pyridin-3-yl)propan-2-yl)piperazine-1-carboxamide
CID 44446964
N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide
CID 127031770
N-[(2S)-5-(diaminomethylideneamino)oxy-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide
CID 127032978
2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 16273066
(2S)-N-(1-aminocyclopropyl)-4-pyridin-2-ylsulfonyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]butanamide
CID 70323411
(2S)-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-4,4,5-trimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]piperidine-2-carboxamide
CID 117745536
6,6,6-trifluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-propylamino]propanoyl]amino]-2-oxo-N-prop-2-enylhexanamide
CID 117783331
N-[(2S)-5-(diaminomethylideneamino)oxy-1-oxo-1-[[(3S)-1-phenyl-5-pyrimidin-2-ylsulfonylpentan-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide
CID 86277895
2-(benzylcarbamoylamino)-4-methyl-N-(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
CID 10164738
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11714625

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[amino-(methoxyamino)methylidene]amino]-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[(2S)-5-[[amino-(methoxyamino)methylidene]amino]-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide (CID 127031769) is N-[(2S)-5-[[amino-(methoxyamino)methylidene]amino]-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-5-[[amino-(methoxyamino)methylidene]amino]-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-5-[[amino-(methoxyamino)methylidene]amino]-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide is CON/C(N)=N/CCC[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccn1)CCc1ccccc1.
What is the InChIKey of N-[(2S)-5-[[amino-(methoxyamino)methylidene]amino]-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide?
The InChIKey is XLEWMVFPHVWAGF-JEDGLQCNSA-N. The full InChI is InChI=1S/C29H42N8O5S/c1-36-18-20-37(21-19-36)29(39)34-25(11-8-17-32-28(30)35-42-2)27(38)33-24(14-13-23-9-4-3-5-10-23)15-22-43(40,41)26-12-6-7-16-31-26/h3-7,9-10,12,15-16,22,24-25H,8,11,13-14,17-21H2,1-2H3,(H,33,38)(H,34,39)(H3,30,32,35)/b22-15+/t24-,25-/m0/s1.
What are the key properties of N-[(2S)-5-[[amino-(methoxyamino)methylidene]amino]-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide?
N-[(2S)-5-[[amino-(methoxyamino)methylidene]amino]-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 614.77 g/mol, XLogP of 1.06, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[[amino-(methoxyamino)methylidene]amino]-1-oxo-1-[[(E,3S)-5-phenyl-1-pyridin-2-ylsulfonylpent-1-en-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 127031769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).