2-amino-6-[[(4R)-4-carboxy-4-(didodecylamino)butanoyl]amino]heptanedioic acid

C36H69N3O7 — CID 51349879

IUPAC2-amino-6-[[(4R)-4-carboxy-4-(didodecylamino)butanoyl]amino]heptanedioic acid
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C36H69N3O7/c1-3-5-7-9-11-13-15-17-19-21-28-39(29-22-20-18-16-14-12-10-8-6-4-2)32(36(45)46)26-27-33(40)38-31(35(43)44)25-23-24-30(37)34(41)42/h30-32H,3-29,37H2,1-2H3,(H,38,40)(H,41,42)(H,43,44)(H,45,46)/t30?,31?,32-/m1/s1
InChIKeyVAMCSCHBDBIMKA-DQZOQLMQSA-N
MW655.96 g/mol
LogP7.52
Rot. Bonds34

About 2-amino-6-[[(4R)-4-carboxy-4-(didodecylamino)butanoyl]amino]heptanedioic acid

2-amino-6-[[(4R)-4-carboxy-4-(didodecylamino)butanoyl]amino]heptanedioic acid (PubChem CID 51349879) has the molecular formula C36H69N3O7 and a molecular weight of 655.96 g/mol. Its IUPAC name is 2-amino-6-[[(4R)-4-carboxy-4-(didodecylamino)butanoyl]amino]heptanedioic acid.

Molecular Properties

Compound Name2-amino-6-[[(4R)-4-carboxy-4-(didodecylamino)butanoyl]amino]heptanedioic acid
PubChem CID51349879
Molecular FormulaC36H69N3O7
Molecular Weight655.96 g/mol
Exact Mass655.51
IUPAC Name2-amino-6-[[(4R)-4-carboxy-4-(didodecylamino)butanoyl]amino]heptanedioic acid
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C36H69N3O7/c1-3-5-7-9-11-13-15-17-19-21-28-39(29-22-20-18-16-14-12-10-8-6-4-2)32(36(45)46)26-27-33(40)38-31(35(43)44)25-23-24-30(37)34(41)42/h30-32H,3-29,37H2,1-2H3,(H,38,40)(H,41,42)(H,43,44)(H,45,46)/t30?,31?,32-/m1/s1
InChIKeyVAMCSCHBDBIMKA-DQZOQLMQSA-N
XLogP7.52
TPSA170.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.96
LogP ≤ 57.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(4R)-4-carboxy-4-(didodecylamino)butanoyl]amino]heptanedioic acid?
The IUPAC name of 2-amino-6-[[(4R)-4-carboxy-4-(didodecylamino)butanoyl]amino]heptanedioic acid (CID 51349879) is 2-amino-6-[[(4R)-4-carboxy-4-(didodecylamino)butanoyl]amino]heptanedioic acid.
What is the SMILES notation for 2-amino-6-[[(4R)-4-carboxy-4-(didodecylamino)butanoyl]amino]heptanedioic acid?
The canonical SMILES for 2-amino-6-[[(4R)-4-carboxy-4-(didodecylamino)butanoyl]amino]heptanedioic acid is CCCCCCCCCCCCN(CCCCCCCCCCCC)[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-6-[[(4R)-4-carboxy-4-(didodecylamino)butanoyl]amino]heptanedioic acid?
The InChIKey is VAMCSCHBDBIMKA-DQZOQLMQSA-N. The full InChI is InChI=1S/C36H69N3O7/c1-3-5-7-9-11-13-15-17-19-21-28-39(29-22-20-18-16-14-12-10-8-6-4-2)32(36(45)46)26-27-33(40)38-31(35(43)44)25-23-24-30(37)34(41)42/h30-32H,3-29,37H2,1-2H3,(H,38,40)(H,41,42)(H,43,44)(H,45,46)/t30?,31?,32-/m1/s1.
What are the key properties of 2-amino-6-[[(4R)-4-carboxy-4-(didodecylamino)butanoyl]amino]heptanedioic acid?
2-amino-6-[[(4R)-4-carboxy-4-(didodecylamino)butanoyl]amino]heptanedioic acid has a molecular weight of 655.96 g/mol, XLogP of 7.52, 34 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(4R)-4-carboxy-4-(didodecylamino)butanoyl]amino]heptanedioic acid is sourced from PubChem (CID 51349879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).