N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(2-phenylethenylsulfonylamino)-1-pyridinyl]acetamide

C24H27N7O5S2 — CID 90837625

IUPACN-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(2-phenylethenylsulfonylamino)-1-pyridinyl]acetamide
SMILESNC(N)=NCCC[C@H](NC(=O)Cn1cccc(NS(=O)(=O)C=Cc2ccccc2)c1=O)C(=O)c1nccs1
InChIInChI=1S/C24H27N7O5S2/c25-24(26)28-11-4-8-18(21(33)22-27-12-14-37-22)29-20(32)16-31-13-5-9-19(23(31)34)30-38(35,36)15-10-17-6-2-1-3-7-17/h1-3,5-7,9-10,12-15,18,30H,4,8,11,16H2,(H,29,32)(H4,25,26,28)/t18-/m0/s1
InChIKeyOCYHQLGIORSEDO-SFHVURJKSA-N
MW557.66 g/mol
LogP1.14
Rot. Bonds13

About N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(2-phenylethenylsulfonylamino)-1-pyridinyl]acetamide

N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(2-phenylethenylsulfonylamino)-1-pyridinyl]acetamide (PubChem CID 90837625) has the molecular formula C24H27N7O5S2 and a molecular weight of 557.66 g/mol. Its IUPAC name is N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(2-phenylethenylsulfonylamino)-1-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(2-phenylethenylsulfonylamino)-1-pyridinyl]acetamide
PubChem CID90837625
Molecular FormulaC24H27N7O5S2
Molecular Weight557.66 g/mol
Exact Mass557.15
IUPAC NameN-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(2-phenylethenylsulfonylamino)-1-pyridinyl]acetamide
SMILESNC(N)=NCCC[C@H](NC(=O)Cn1cccc(NS(=O)(=O)C=Cc2ccccc2)c1=O)C(=O)c1nccs1
InChIInChI=1S/C24H27N7O5S2/c25-24(26)28-11-4-8-18(21(33)22-27-12-14-37-22)29-20(32)16-31-13-5-9-19(23(31)34)30-38(35,36)15-10-17-6-2-1-3-7-17/h1-3,5-7,9-10,12-15,18,30H,4,8,11,16H2,(H,29,32)(H4,25,26,28)/t18-/m0/s1
InChIKeyOCYHQLGIORSEDO-SFHVURJKSA-N
XLogP1.14
TPSA191.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 51.14
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(2-phenylethenylsulfonylamino)-1-pyridinyl]acetamide?
The IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(2-phenylethenylsulfonylamino)-1-pyridinyl]acetamide (CID 90837625) is N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(2-phenylethenylsulfonylamino)-1-pyridinyl]acetamide.
What is the SMILES notation for N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(2-phenylethenylsulfonylamino)-1-pyridinyl]acetamide?
The canonical SMILES for N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(2-phenylethenylsulfonylamino)-1-pyridinyl]acetamide is NC(N)=NCCC[C@H](NC(=O)Cn1cccc(NS(=O)(=O)C=Cc2ccccc2)c1=O)C(=O)c1nccs1.
What is the InChIKey of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(2-phenylethenylsulfonylamino)-1-pyridinyl]acetamide?
The InChIKey is OCYHQLGIORSEDO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N7O5S2/c25-24(26)28-11-4-8-18(21(33)22-27-12-14-37-22)29-20(32)16-31-13-5-9-19(23(31)34)30-38(35,36)15-10-17-6-2-1-3-7-17/h1-3,5-7,9-10,12-15,18,30H,4,8,11,16H2,(H,29,32)(H4,25,26,28)/t18-/m0/s1.
What are the key properties of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(2-phenylethenylsulfonylamino)-1-pyridinyl]acetamide?
N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(2-phenylethenylsulfonylamino)-1-pyridinyl]acetamide has a molecular weight of 557.66 g/mol, XLogP of 1.14, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(2-phenylethenylsulfonylamino)-1-pyridinyl]acetamide is sourced from PubChem (CID 90837625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).