(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]pentanoic acid

C12H24N6O4 — CID 73345491

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]pentanoic acid
SMILESCNCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C12H24N6O4/c1-7(17-9(19)6-15-2)10(20)18-8(11(21)22)4-3-5-16-12(13)14/h7-8,15H,3-6H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H4,13,14,16)/t7-,8-/m0/s1
InChIKeyYXAVKPRRMACMGR-YUMQZZPRSA-N
MW316.36 g/mol
LogP-2.67
Rot. Bonds10

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]pentanoic acid (PubChem CID 73345491) has the molecular formula C12H24N6O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]pentanoic acid
PubChem CID73345491
Molecular FormulaC12H24N6O4
Molecular Weight316.36 g/mol
Exact Mass316.19
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]pentanoic acid
SMILESCNCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C12H24N6O4/c1-7(17-9(19)6-15-2)10(20)18-8(11(21)22)4-3-5-16-12(13)14/h7-8,15H,3-6H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H4,13,14,16)/t7-,8-/m0/s1
InChIKeyYXAVKPRRMACMGR-YUMQZZPRSA-N
XLogP-2.67
TPSA171.93 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.36
LogP ≤ 5-2.67
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]pentanoic acid (CID 73345491) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]pentanoic acid is CNCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]pentanoic acid?
The InChIKey is YXAVKPRRMACMGR-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H24N6O4/c1-7(17-9(19)6-15-2)10(20)18-8(11(21)22)4-3-5-16-12(13)14/h7-8,15H,3-6H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H4,13,14,16)/t7-,8-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]pentanoic acid has a molecular weight of 316.36 g/mol, XLogP of -2.67, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 73345491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).