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

C27H41N9O5S — CID 86277895

IUPACN-[(2S)-5-(diaminomethylideneamino)oxy-1-oxo-1-[[(3S)-1-phenyl-5-pyrimidin-2-ylsulfonylpentan-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](CCc2ccccc2)CCS(=O)(=O)c2ncccn2)CC1
InChIInChI=1S/C27H41N9O5S/c1-35-15-17-36(18-16-35)27(38)33-23(9-5-19-41-34-25(28)29)24(37)32-22(11-10-21-7-3-2-4-8-21)12-20-42(39,40)26-30-13-6-14-31-26/h2-4,6-8,13-14,22-23H,5,9-12,15-20H2,1H3,(H,32,37)(H,33,38)(H4,28,29,34)/t22-,23-/m0/s1
InChIKeyASSPYYXHYFJVHC-GOTSBHOMSA-N
MW603.75 g/mol
LogP0.07
Rot. Bonds15

About 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

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 (PubChem CID 86277895) has the molecular formula C27H41N9O5S and a molecular weight of 603.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S)-5-(diaminomethylideneamino)oxy-1-oxo-1-[[(3S)-1-phenyl-5-pyrimidin-2-ylsulfonylpentan-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide
PubChem CID86277895
Molecular FormulaC27H41N9O5S
Molecular Weight603.75 g/mol
Exact Mass603.30
IUPAC NameN-[(2S)-5-(diaminomethylideneamino)oxy-1-oxo-1-[[(3S)-1-phenyl-5-pyrimidin-2-ylsulfonylpentan-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](CCc2ccccc2)CCS(=O)(=O)c2ncccn2)CC1
InChIInChI=1S/C27H41N9O5S/c1-35-15-17-36(18-16-35)27(38)33-23(9-5-19-41-34-25(28)29)24(37)32-22(11-10-21-7-3-2-4-8-21)12-20-42(39,40)26-30-13-6-14-31-26/h2-4,6-8,13-14,22-23H,5,9-12,15-20H2,1H3,(H,32,37)(H,33,38)(H4,28,29,34)/t22-,23-/m0/s1
InChIKeyASSPYYXHYFJVHC-GOTSBHOMSA-N
XLogP0.07
TPSA198.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.75
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[[(3S)-1-phenyl-5-pyrimidin-2-ylsulfonylpentan-3-yl]amino]pentan-2-yl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C(=O)N[C@@H](CCCON=C(N)N)C(=O)N[C@@H](CCc2ccccc2)CCS(=O)(=O)c2ncccn2)CC1.
What is the InChIKey of 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?
The InChIKey is ASSPYYXHYFJVHC-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H41N9O5S/c1-35-15-17-36(18-16-35)27(38)33-23(9-5-19-41-34-25(28)29)24(37)32-22(11-10-21-7-3-2-4-8-21)12-20-42(39,40)26-30-13-6-14-31-26/h2-4,6-8,13-14,22-23H,5,9-12,15-20H2,1H3,(H,32,37)(H,33,38)(H4,28,29,34)/t22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 603.75 g/mol, XLogP of 0.07, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86277895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).