2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine

C24H52N10O2 — CID 22875387

IUPAC2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine
SMILESCCCCCCCCCCC(C(=O)[C@@H](N)CCCN=C(N)N)C(N)(N)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C24H52N10O2/c1-2-3-4-5-6-7-8-9-12-17(20(35)18(25)13-10-15-33-22(27)28)24(31,32)21(36)19(26)14-11-16-34-23(29)30/h17-19H,2-16,25-26,31-32H2,1H3,(H4,27,28,33)(H4,29,30,34)/t17?,18-,19-/m0/s1
InChIKeyILPCXEXYMIHTRE-MNNMKWMVSA-N
MW512.75 g/mol
LogP-0.35
Rot. Bonds22

About 2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine

2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine (PubChem CID 22875387) has the molecular formula C24H52N10O2 and a molecular weight of 512.75 g/mol. Its IUPAC name is 2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine
PubChem CID22875387
Molecular FormulaC24H52N10O2
Molecular Weight512.75 g/mol
Exact Mass512.43
IUPAC Name2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine
SMILESCCCCCCCCCCC(C(=O)[C@@H](N)CCCN=C(N)N)C(N)(N)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C24H52N10O2/c1-2-3-4-5-6-7-8-9-12-17(20(35)18(25)13-10-15-33-22(27)28)24(31,32)21(36)19(26)14-11-16-34-23(29)30/h17-19H,2-16,25-26,31-32H2,1H3,(H4,27,28,33)(H4,29,30,34)/t17?,18-,19-/m0/s1
InChIKeyILPCXEXYMIHTRE-MNNMKWMVSA-N
XLogP-0.35
TPSA267.02 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.75
LogP ≤ 5-0.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine?
The IUPAC name of 2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine (CID 22875387) is 2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine.
What is the SMILES notation for 2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine?
The canonical SMILES for 2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine is CCCCCCCCCCC(C(=O)[C@@H](N)CCCN=C(N)N)C(N)(N)C(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of 2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine?
The InChIKey is ILPCXEXYMIHTRE-MNNMKWMVSA-N. The full InChI is InChI=1S/C24H52N10O2/c1-2-3-4-5-6-7-8-9-12-17(20(35)18(25)13-10-15-33-22(27)28)24(31,32)21(36)19(26)14-11-16-34-23(29)30/h17-19H,2-16,25-26,31-32H2,1H3,(H4,27,28,33)(H4,29,30,34)/t17?,18-,19-/m0/s1.
What are the key properties of 2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine?
2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine has a molecular weight of 512.75 g/mol, XLogP of -0.35, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-amino-5-oxo-6-[(3S)-1,1,3-triamino-6-(diaminomethylideneamino)-2-oxohexyl]hexadecyl]guanidine is sourced from PubChem (CID 22875387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).