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

C28H40N8O5S — CID 127032978

IUPACN-[(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
SMILESCN1CCN(C(=O)N[C@@H](CCCON=C(N)N)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccn2)CCc2ccccc2)CC1
InChIInChI=1S/C28H40N8O5S/c1-35-16-18-36(19-17-35)28(38)33-24(10-7-20-41-34-27(29)30)26(37)32-23(13-12-22-8-3-2-4-9-22)14-21-42(39,40)25-11-5-6-15-31-25/h2-6,8-9,11,14-15,21,23-24H,7,10,12-13,16-20H2,1H3,(H,32,37)(H,33,38)(H4,29,30,34)/b21-14+/t23-,24-/m0/s1
InChIKeyHDXJTIZAGJGDNQ-JGFKBXGXSA-N
MW600.75 g/mol
LogP0.80
Rot. Bonds14

About 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

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 (PubChem CID 127032978) has the molecular formula C28H40N8O5S and a molecular weight of 600.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID127032978
Molecular FormulaC28H40N8O5S
Molecular Weight600.75 g/mol
Exact Mass600.28
IUPAC NameN-[(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
SMILESCN1CCN(C(=O)N[C@@H](CCCON=C(N)N)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccn2)CCc2ccccc2)CC1
InChIInChI=1S/C28H40N8O5S/c1-35-16-18-36(19-17-35)28(38)33-24(10-7-20-41-34-27(29)30)26(37)32-23(13-12-22-8-3-2-4-9-22)14-21-42(39,40)25-11-5-6-15-31-25/h2-6,8-9,11,14-15,21,23-24H,7,10,12-13,16-20H2,1H3,(H,32,37)(H,33,38)(H4,29,30,34)/b21-14+/t23-,24-/m0/s1
InChIKeyHDXJTIZAGJGDNQ-JGFKBXGXSA-N
XLogP0.80
TPSA185.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.75
LogP ≤ 50.80
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C(=O)N[C@@H](CCCON=C(N)N)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccn2)CCc2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is HDXJTIZAGJGDNQ-JGFKBXGXSA-N. The full InChI is InChI=1S/C28H40N8O5S/c1-35-16-18-36(19-17-35)28(38)33-24(10-7-20-41-34-27(29)30)26(37)32-23(13-12-22-8-3-2-4-9-22)14-21-42(39,40)25-11-5-6-15-31-25/h2-6,8-9,11,14-15,21,23-24H,7,10,12-13,16-20H2,1H3,(H,32,37)(H,33,38)(H4,29,30,34)/b21-14+/t23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 600.75 g/mol, XLogP of 0.80, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127032978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).