(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C13H23N5O5 — CID 69042765

IUPAC(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C13H23N5O5/c1-7(19)18-6-8(20)5-10(18)11(21)17-9(12(22)23)3-2-4-16-13(14)15/h8-10,20H,2-6H2,1H3,(H,17,21)(H,22,23)(H4,14,15,16)/t8?,9-,10-/m0/s1
InChIKeyCUQRVLCQGGZUHE-AGROOBSYSA-N
MW329.36 g/mol
LogP-2.41
Rot. Bonds7

About (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 69042765) has the molecular formula C13H23N5O5 and a molecular weight of 329.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID69042765
Molecular FormulaC13H23N5O5
Molecular Weight329.36 g/mol
Exact Mass329.17
IUPAC Name(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C13H23N5O5/c1-7(19)18-6-8(20)5-10(18)11(21)17-9(12(22)23)3-2-4-16-13(14)15/h8-10,20H,2-6H2,1H3,(H,17,21)(H,22,23)(H4,14,15,16)/t8?,9-,10-/m0/s1
InChIKeyCUQRVLCQGGZUHE-AGROOBSYSA-N
XLogP-2.41
TPSA171.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 5-2.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

2-[(1-acetyl-4-hydroxypyrrolidine-2-carbonyl)amino]-5-aminopentanoic acid
CID 69045484
1-acetyl-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 22888583
(2S)-2-[[(2S)-1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 173100088
5-(diaminomethylideneamino)-2-[(1-propylpyrrolidine-2-carbonyl)amino]pentanoic acid
CID 23184420
(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-1-acetyl-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 157192019
(2S)-2-[[(2S)-2-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 142058684
(2R)-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 88653183
2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 12833056
(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 145457041
2-[[1-[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18485422
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
acetic acid;2-[[1-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 171341040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 69042765) is (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(=O)N1CC(O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is CUQRVLCQGGZUHE-AGROOBSYSA-N. The full InChI is InChI=1S/C13H23N5O5/c1-7(19)18-6-8(20)5-10(18)11(21)17-9(12(22)23)3-2-4-16-13(14)15/h8-10,20H,2-6H2,1H3,(H,17,21)(H,22,23)(H4,14,15,16)/t8?,9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 329.36 g/mol, XLogP of -2.41, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 69042765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).