(2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide

C19H33N7O5 — CID 122414757

IUPAC(2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCNN)C(=O)NCCN
InChIInChI=1S/C19H33N7O5/c1-12(2)17(19(31)24-13(7-9-23-21)18(30)22-10-8-20)25-14(27)4-3-11-26-15(28)5-6-16(26)29/h5-6,12-13,17,23H,3-4,7-11,20-21H2,1-2H3,(H,22,30)(H,24,31)(H,25,27)/t13-,17-/m0/s1
InChIKeyAVTCARLFMOZZQA-GUYCJALGSA-N
MW439.52 g/mol
LogP-2.75
Rot. Bonds14

About (2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide

(2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide (PubChem CID 122414757) has the molecular formula C19H33N7O5 and a molecular weight of 439.52 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide
PubChem CID122414757
Molecular FormulaC19H33N7O5
Molecular Weight439.52 g/mol
Exact Mass439.25
IUPAC Name(2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCNN)C(=O)NCCN
InChIInChI=1S/C19H33N7O5/c1-12(2)17(19(31)24-13(7-9-23-21)18(30)22-10-8-20)25-14(27)4-3-11-26-15(28)5-6-16(26)29/h5-6,12-13,17,23H,3-4,7-11,20-21H2,1-2H3,(H,22,30)(H,24,31)(H,25,27)/t13-,17-/m0/s1
InChIKeyAVTCARLFMOZZQA-GUYCJALGSA-N
XLogP-2.75
TPSA188.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 5-2.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide (CID 122414757) is (2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide is CC(C)[C@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCNN)C(=O)NCCN.
What is the InChIKey of (2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide?
The InChIKey is AVTCARLFMOZZQA-GUYCJALGSA-N. The full InChI is InChI=1S/C19H33N7O5/c1-12(2)17(19(31)24-13(7-9-23-21)18(30)22-10-8-20)25-14(27)4-3-11-26-15(28)5-6-16(26)29/h5-6,12-13,17,23H,3-4,7-11,20-21H2,1-2H3,(H,22,30)(H,24,31)(H,25,27)/t13-,17-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide?
(2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide has a molecular weight of 439.52 g/mol, XLogP of -2.75, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(2-aminoethylamino)-4-hydrazinyl-1-oxobutan-2-yl]-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanamide is sourced from PubChem (CID 122414757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).