(2S)-2-amino-N-[4-(diaminomethylideneamino)butyl]-4-methylpentanamide

C11H25N5O — CID 54131144

IUPAC(2S)-2-amino-N-[4-(diaminomethylideneamino)butyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCCCCN=C(N)N
InChIInChI=1S/C11H25N5O/c1-8(2)7-9(12)10(17)15-5-3-4-6-16-11(13)14/h8-9H,3-7,12H2,1-2H3,(H,15,17)(H4,13,14,16)/t9-/m0/s1
InChIKeyNULVVQRMWUQDTI-VIFPVBQESA-N
MW243.35 g/mol
LogP-0.47
Rot. Bonds8

About (2S)-2-amino-N-[4-(diaminomethylideneamino)butyl]-4-methylpentanamide

(2S)-2-amino-N-[4-(diaminomethylideneamino)butyl]-4-methylpentanamide (PubChem CID 54131144) has the molecular formula C11H25N5O and a molecular weight of 243.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(diaminomethylideneamino)butyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(diaminomethylideneamino)butyl]-4-methylpentanamide
PubChem CID54131144
Molecular FormulaC11H25N5O
Molecular Weight243.35 g/mol
Exact Mass243.21
IUPAC Name(2S)-2-amino-N-[4-(diaminomethylideneamino)butyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCCCCN=C(N)N
InChIInChI=1S/C11H25N5O/c1-8(2)7-9(12)10(17)15-5-3-4-6-16-11(13)14/h8-9H,3-7,12H2,1-2H3,(H,15,17)(H4,13,14,16)/t9-/m0/s1
InChIKeyNULVVQRMWUQDTI-VIFPVBQESA-N
XLogP-0.47
TPSA119.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-amino-N-[4-(diaminomethylideneamino)butyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[4-(diaminomethylideneamino)butyl]-4-methylpentanamide (CID 54131144) is (2S)-2-amino-N-[4-(diaminomethylideneamino)butyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(diaminomethylideneamino)butyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(diaminomethylideneamino)butyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)NCCCCN=C(N)N.
What is the InChIKey of (2S)-2-amino-N-[4-(diaminomethylideneamino)butyl]-4-methylpentanamide?
The InChIKey is NULVVQRMWUQDTI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H25N5O/c1-8(2)7-9(12)10(17)15-5-3-4-6-16-11(13)14/h8-9H,3-7,12H2,1-2H3,(H,15,17)(H4,13,14,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(diaminomethylideneamino)butyl]-4-methylpentanamide?
(2S)-2-amino-N-[4-(diaminomethylideneamino)butyl]-4-methylpentanamide has a molecular weight of 243.35 g/mol, XLogP of -0.47, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(diaminomethylideneamino)butyl]-4-methylpentanamide is sourced from PubChem (CID 54131144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).