(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-pyridin-3-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C25H33N7O6S — CID 134134895

IUPAC(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-pyridin-3-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESNC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccnc2)C(=O)O)cc1
InChIInChI=1S/C25H33N7O6S/c26-25(27)29-13-2-1-7-22(33)30-18-10-8-17(9-11-18)15-20(24(35)36)31-23(34)21-6-4-14-32(21)39(37,38)19-5-3-12-28-16-19/h3,5,8-12,16,20-21H,1-2,4,6-7,13-15H2,(H,30,33)(H,31,34)(H,35,36)(H4,26,27,29)/t20-,21-/m0/s1
InChIKeyMTQOSHJOLBRZIV-SFTDATJTSA-N
MW559.65 g/mol
LogP0.43
Rot. Bonds13

About (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-pyridin-3-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-pyridin-3-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 134134895) has the molecular formula C25H33N7O6S and a molecular weight of 559.65 g/mol. Its IUPAC name is (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-pyridin-3-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-pyridin-3-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID134134895
Molecular FormulaC25H33N7O6S
Molecular Weight559.65 g/mol
Exact Mass559.22
IUPAC Name(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-pyridin-3-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESNC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccnc2)C(=O)O)cc1
InChIInChI=1S/C25H33N7O6S/c26-25(27)29-13-2-1-7-22(33)30-18-10-8-17(9-11-18)15-20(24(35)36)31-23(34)21-6-4-14-32(21)39(37,38)19-5-3-12-28-16-19/h3,5,8-12,16,20-21H,1-2,4,6-7,13-15H2,(H,30,33)(H,31,34)(H,35,36)(H4,26,27,29)/t20-,21-/m0/s1
InChIKeyMTQOSHJOLBRZIV-SFTDATJTSA-N
XLogP0.43
TPSA210.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 50.43
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-pyridin-3-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-pyridin-3-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 134134895) is (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-pyridin-3-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-pyridin-3-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-pyridin-3-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccnc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-pyridin-3-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is MTQOSHJOLBRZIV-SFTDATJTSA-N. The full InChI is InChI=1S/C25H33N7O6S/c26-25(27)29-13-2-1-7-22(33)30-18-10-8-17(9-11-18)15-20(24(35)36)31-23(34)21-6-4-14-32(21)39(37,38)19-5-3-12-28-16-19/h3,5,8-12,16,20-21H,1-2,4,6-7,13-15H2,(H,30,33)(H,31,34)(H,35,36)(H4,26,27,29)/t20-,21-/m0/s1.
What are the key properties of (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-pyridin-3-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-pyridin-3-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 559.65 g/mol, XLogP of 0.43, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-pyridin-3-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 134134895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).