(2S)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C13H26N6O3 — CID 59095133

IUPAC(2S)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIInChI=1S/C13H26N6O3/c1-7(2)10(18-8(3)20)12(22)19-9(11(14)21)5-4-6-17-13(15)16/h7,9-10H,4-6H2,1-3H3,(H2,14,21)(H,18,20)(H,19,22)(H4,15,16,17)/t9-,10+/m0/s1
InChIKeyWPHOAGTWKFXLBV-VHSXEESVSA-N
MW314.39 g/mol
LogP-1.83
Rot. Bonds9

About (2S)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 59095133) has the molecular formula C13H26N6O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide
PubChem CID59095133
Molecular FormulaC13H26N6O3
Molecular Weight314.39 g/mol
Exact Mass314.21
IUPAC Name(2S)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIInChI=1S/C13H26N6O3/c1-7(2)10(18-8(3)20)12(22)19-9(11(14)21)5-4-6-17-13(15)16/h7,9-10H,4-6H2,1-3H3,(H2,14,21)(H,18,20)(H,19,22)(H4,15,16,17)/t9-,10+/m0/s1
InChIKeyWPHOAGTWKFXLBV-VHSXEESVSA-N
XLogP-1.83
TPSA165.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 5-1.83
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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Related Compounds

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CID 72429
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(2S)-2-({5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}amino)-N-[(2S)-2-acetamido-4-methylpentanoyl]-4-methylpentanamide
CID 3033938
Ac-ARA-NH2
CID 46864279
(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 137348621
N~5~-(Diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithyl-N~5~-(diaminomethylidene)-D-ornithinamide
CID 57358476
Ac-Leu-Ile-Arg-al
CID 10365153
(S)-2-Amino-5-guanidino-pentanoic acid [(1-formyl-4-guanidino-butylcarbamoyl)-methyl]-amide
CID 53864431
N-acetyl-l-norvalyl-l-arginyl-l-valinamide
CID 54765483
Multi-Leu peptide
CID 71455497

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 59095133) is (2S)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C.
What is the InChIKey of (2S)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is WPHOAGTWKFXLBV-VHSXEESVSA-N. The full InChI is InChI=1S/C13H26N6O3/c1-7(2)10(18-8(3)20)12(22)19-9(11(14)21)5-4-6-17-13(15)16/h7,9-10H,4-6H2,1-3H3,(H2,14,21)(H,18,20)(H,19,22)(H4,15,16,17)/t9-,10+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 314.39 g/mol, XLogP of -1.83, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 59095133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).