(2S)-5-(1-aminoethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

C25H32N6O5 — CID 126651899

IUPAC(2S)-5-(1-aminoethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
SMILESC/C(N)=N\CCC[C@H](NC(=O)c1coc([C@H](CC(C)C)NC(=O)c2c[nH]c3ccccc23)n1)C(=O)O
InChIInChI=1S/C25H32N6O5/c1-14(2)11-20(30-22(32)17-12-28-18-8-5-4-7-16(17)18)24-31-21(13-36-24)23(33)29-19(25(34)35)9-6-10-27-15(3)26/h4-5,7-8,12-14,19-20,28H,6,9-11H2,1-3H3,(H2,26,27)(H,29,33)(H,30,32)(H,34,35)/t19-,20-/m0/s1
InChIKeyYSOQICIVQTZBFK-PMACEKPBSA-N
MW496.57 g/mol
LogP3.01
Rot. Bonds12

About (2S)-5-(1-aminoethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid

(2S)-5-(1-aminoethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (PubChem CID 126651899) has the molecular formula C25H32N6O5 and a molecular weight of 496.57 g/mol. Its IUPAC name is (2S)-5-(1-aminoethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(1-aminoethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
PubChem CID126651899
Molecular FormulaC25H32N6O5
Molecular Weight496.57 g/mol
Exact Mass496.24
IUPAC Name(2S)-5-(1-aminoethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
SMILESC/C(N)=N\CCC[C@H](NC(=O)c1coc([C@H](CC(C)C)NC(=O)c2c[nH]c3ccccc23)n1)C(=O)O
InChIInChI=1S/C25H32N6O5/c1-14(2)11-20(30-22(32)17-12-28-18-8-5-4-7-16(17)18)24-31-21(13-36-24)23(33)29-19(25(34)35)9-6-10-27-15(3)26/h4-5,7-8,12-14,19-20,28H,6,9-11H2,1-3H3,(H2,26,27)(H,29,33)(H,30,32)(H,34,35)/t19-,20-/m0/s1
InChIKeyYSOQICIVQTZBFK-PMACEKPBSA-N
XLogP3.01
TPSA175.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 71566651
5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 78113966
5-(diaminomethylideneamino)-2-[[2-[1-(1H-indole-2-carbonylamino)-3-methylbutyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 123600147
(2R)-5-(diaminomethylideneamino)-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 42639669
(2S)-2-[[2-[(2S)-1-[(4-benzoylbenzoyl)amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 138747422
tert-butyl N-[1-[4-[[(2S)-1-(benzenesulfonamido)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]carbamate
CID 126658485
4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid
CID 24702715
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-2-methyl-1-(quinoline-2-carbonylamino)butyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 127036518
N-(4-methylpentan-2-yl)-1H-indole-3-carboxamide
CID 43582090
5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 123287985
(2S)-5-(diaminomethylideneamino)-2-[[2-[(1S,2S)-1-[[4-(dimethylamino)benzoyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 71565508
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18741448

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(1-aminoethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(1-aminoethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid (CID 126651899) is (2S)-5-(1-aminoethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(1-aminoethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(1-aminoethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid is C/C(N)=N\CCC[C@H](NC(=O)c1coc([C@H](CC(C)C)NC(=O)c2c[nH]c3ccccc23)n1)C(=O)O.
What is the InChIKey of (2S)-5-(1-aminoethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
The InChIKey is YSOQICIVQTZBFK-PMACEKPBSA-N. The full InChI is InChI=1S/C25H32N6O5/c1-14(2)11-20(30-22(32)17-12-28-18-8-5-4-7-16(17)18)24-31-21(13-36-24)23(33)29-19(25(34)35)9-6-10-27-15(3)26/h4-5,7-8,12-14,19-20,28H,6,9-11H2,1-3H3,(H2,26,27)(H,29,33)(H,30,32)(H,34,35)/t19-,20-/m0/s1.
What are the key properties of (2S)-5-(1-aminoethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid?
(2S)-5-(1-aminoethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 496.57 g/mol, XLogP of 3.01, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(1-aminoethylideneamino)-2-[[2-[(1S)-1-(1H-indole-3-carbonylamino)-3-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 126651899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).