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

C28H40N8O4S — CID 127031770

IUPACN-[(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
SMILESCN1CCN(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccn2)CCc2ccccc2)CC1
InChIInChI=1S/C28H40N8O4S/c1-35-17-19-36(20-18-35)28(38)34-24(10-7-16-32-27(29)30)26(37)33-23(13-12-22-8-3-2-4-9-22)14-21-41(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,33,37)(H,34,38)(H4,29,30,32)/b21-14+/t23-,24-/m0/s1
InChIKeyVDOWMJLHCGQODE-JGFKBXGXSA-N
MW584.75 g/mol
LogP0.87
Rot. Bonds13

About 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

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 (PubChem CID 127031770) has the molecular formula C28H40N8O4S and a molecular weight of 584.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID127031770
Molecular FormulaC28H40N8O4S
Molecular Weight584.75 g/mol
Exact Mass584.29
IUPAC NameN-[(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
SMILESCN1CCN(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccn2)CCc2ccccc2)CC1
InChIInChI=1S/C28H40N8O4S/c1-35-17-19-36(20-18-35)28(38)34-24(10-7-16-32-27(29)30)26(37)33-23(13-12-22-8-3-2-4-9-22)14-21-41(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,33,37)(H,34,38)(H4,29,30,32)/b21-14+/t23-,24-/m0/s1
InChIKeyVDOWMJLHCGQODE-JGFKBXGXSA-N
XLogP0.87
TPSA176.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.75
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C(=O)N[C@@H](CCCN=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)-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 VDOWMJLHCGQODE-JGFKBXGXSA-N. The full InChI is InChI=1S/C28H40N8O4S/c1-35-17-19-36(20-18-35)28(38)34-24(10-7-16-32-27(29)30)26(37)33-23(13-12-22-8-3-2-4-9-22)14-21-41(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,33,37)(H,34,38)(H4,29,30,32)/b21-14+/t23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 584.75 g/mol, XLogP of 0.87, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127031770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).