(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C11H22N6O3 — CID 46889982

IUPAC(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C11H22N6O3/c1-6(16-7(2)18)10(20)17-8(9(12)19)4-3-5-15-11(13)14/h6,8H,3-5H2,1-2H3,(H2,12,19)(H,16,18)(H,17,20)(H4,13,14,15)/t6-,8-/m0/s1
InChIKeyWESUUTFORKSXRD-XPUUQOCRSA-N
MW286.34 g/mol
LogP-2.47
Rot. Bonds8

About (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 46889982) has the molecular formula C11H22N6O3 and a molecular weight of 286.34 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
PubChem CID46889982
Molecular FormulaC11H22N6O3
Molecular Weight286.34 g/mol
Exact Mass286.18
IUPAC Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C11H22N6O3/c1-6(16-7(2)18)10(20)17-8(9(12)19)4-3-5-15-11(13)14/h6,8H,3-5H2,1-2H3,(H2,12,19)(H,16,18)(H,17,20)(H4,13,14,15)/t6-,8-/m0/s1
InChIKeyWESUUTFORKSXRD-XPUUQOCRSA-N
XLogP-2.47
TPSA165.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 5-2.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 46889982) is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is WESUUTFORKSXRD-XPUUQOCRSA-N. The full InChI is InChI=1S/C11H22N6O3/c1-6(16-7(2)18)10(20)17-8(9(12)19)4-3-5-15-11(13)14/h6,8H,3-5H2,1-2H3,(H2,12,19)(H,16,18)(H,17,20)(H4,13,14,15)/t6-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 286.34 g/mol, XLogP of -2.47, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 46889982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).