(2S)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid

C12H17N5O5 — CID 69126400

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C12H17N5O5/c13-12(14)15-5-1-2-7(11(21)22)16-8(18)6-17-9(19)3-4-10(17)20/h3-4,7H,1-2,5-6H2,(H,16,18)(H,21,22)(H4,13,14,15)/t7-/m0/s1
InChIKeyZUPAZSORQOEYJP-ZETCQYMHSA-N
MW311.30 g/mol
LogP-2.47
Rot. Bonds8

About (2S)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid (PubChem CID 69126400) has the molecular formula C12H17N5O5 and a molecular weight of 311.30 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid
PubChem CID69126400
Molecular FormulaC12H17N5O5
Molecular Weight311.30 g/mol
Exact Mass311.12
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C12H17N5O5/c13-12(14)15-5-1-2-7(11(21)22)16-8(18)6-17-9(19)3-4-10(17)20/h3-4,7H,1-2,5-6H2,(H,16,18)(H,21,22)(H4,13,14,15)/t7-/m0/s1
InChIKeyZUPAZSORQOEYJP-ZETCQYMHSA-N
XLogP-2.47
TPSA168.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 5-2.47
H-Bond Donors ≤ 54
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155510710
DOTA-GA-maleimide
CID 138376278
5-(Diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid
CID 9879737
5-(Diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid
CID 9967070
acryloyl-L-arginine
CID 18395514
5-(Diaminomethylideneamino)-2-(prop-2-enoylamino)pentanoic acid
CID 23290684
5-(diaminomethylideneamino)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]pentanoic acid
CID 42641668
5-[[Amino-(prop-2-enoylamino)methylidene]amino]-2-(prop-2-enoylamino)pentanoic acid
CID 58792648
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-ureido-pentanoic acid
CID 66993002
2-[2-(2,5-Dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 68673808
(2S)-5-(diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid
CID 69126420
6-Amino-2-[2-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 70250372

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid (CID 69126400) is (2S)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid?
The InChIKey is ZUPAZSORQOEYJP-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H17N5O5/c13-12(14)15-5-1-2-7(11(21)22)16-8(18)6-17-9(19)3-4-10(17)20/h3-4,7H,1-2,5-6H2,(H,16,18)(H,21,22)(H4,13,14,15)/t7-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid has a molecular weight of 311.30 g/mol, XLogP of -2.47, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 69126400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).