2-[3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine

C25H47N7O4 — CID 11799845

IUPAC2-[3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine
SMILESCCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIInChI=1S/C25H47N7O4/c1-4-5-6-7-8-9-10-12-18-15-20(33)29-16-21(34)31-19(13-11-14-28-25(26)27)23(35)32-22(17(2)3)24(36)30-18/h17-19,22H,4-16H2,1-3H3,(H,29,33)(H,30,36)(H,31,34)(H,32,35)(H4,26,27,28)/t18-,19+,22+/m1/s1
InChIKeyYYYZEPJRTHDHFO-DXIQSLLYSA-N
MW509.70 g/mol
LogP0.81
Rot. Bonds13

About 2-[3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine

2-[3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine (PubChem CID 11799845) has the molecular formula C25H47N7O4 and a molecular weight of 509.70 g/mol. Its IUPAC name is 2-[3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine
PubChem CID11799845
Molecular FormulaC25H47N7O4
Molecular Weight509.70 g/mol
Exact Mass509.37
IUPAC Name2-[3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine
SMILESCCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIInChI=1S/C25H47N7O4/c1-4-5-6-7-8-9-10-12-18-15-20(33)29-16-21(34)31-19(13-11-14-28-25(26)27)23(35)32-22(17(2)3)24(36)30-18/h17-19,22H,4-16H2,1-3H3,(H,29,33)(H,30,36)(H,31,34)(H,32,35)(H4,26,27,28)/t18-,19+,22+/m1/s1
InChIKeyYYYZEPJRTHDHFO-DXIQSLLYSA-N
XLogP0.81
TPSA180.80 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 50.81
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 2-[3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine (CID 11799845) is 2-[3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine is CCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N1.
What is the InChIKey of 2-[3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine?
The InChIKey is YYYZEPJRTHDHFO-DXIQSLLYSA-N. The full InChI is InChI=1S/C25H47N7O4/c1-4-5-6-7-8-9-10-12-18-15-20(33)29-16-21(34)31-19(13-11-14-28-25(26)27)23(35)32-22(17(2)3)24(36)30-18/h17-19,22H,4-16H2,1-3H3,(H,29,33)(H,30,36)(H,31,34)(H,32,35)(H4,26,27,28)/t18-,19+,22+/m1/s1.
What are the key properties of 2-[3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine?
2-[3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine has a molecular weight of 509.70 g/mol, XLogP of 0.81, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine is sourced from PubChem (CID 11799845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).