(3S,6S,13R)-6-(4-aminobutyl)-3-(cyclohexylmethyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

C31H57N5O4 — CID 10578846

IUPAC(3S,6S,13R)-6-(4-aminobutyl)-3-(cyclohexylmethyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2CCCCC2)C(=O)N1
InChIInChI=1S/C31H57N5O4/c1-2-3-4-5-6-7-8-9-13-18-25-22-28(37)33-23-29(38)35-26(19-14-15-20-32)30(39)36-27(31(40)34-25)21-24-16-11-10-12-17-24/h24-27H,2-23,32H2,1H3,(H,33,37)(H,34,40)(H,35,38)(H,36,39)/t25-,26+,27+/m1/s1
InChIKeyXNCXTICOCBHUJS-PVHODMMVSA-N
MW563.83 g/mol
LogP3.98
Rot. Bonds16

About (3S,6S,13R)-6-(4-aminobutyl)-3-(cyclohexylmethyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

(3S,6S,13R)-6-(4-aminobutyl)-3-(cyclohexylmethyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (PubChem CID 10578846) has the molecular formula C31H57N5O4 and a molecular weight of 563.83 g/mol. Its IUPAC name is (3S,6S,13R)-6-(4-aminobutyl)-3-(cyclohexylmethyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,13R)-6-(4-aminobutyl)-3-(cyclohexylmethyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
PubChem CID10578846
Molecular FormulaC31H57N5O4
Molecular Weight563.83 g/mol
Exact Mass563.44
IUPAC Name(3S,6S,13R)-6-(4-aminobutyl)-3-(cyclohexylmethyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2CCCCC2)C(=O)N1
InChIInChI=1S/C31H57N5O4/c1-2-3-4-5-6-7-8-9-13-18-25-22-28(37)33-23-29(38)35-26(19-14-15-20-32)30(39)36-27(31(40)34-25)21-24-16-11-10-12-17-24/h24-27H,2-23,32H2,1H3,(H,33,37)(H,34,40)(H,35,38)(H,36,39)/t25-,26+,27+/m1/s1
InChIKeyXNCXTICOCBHUJS-PVHODMMVSA-N
XLogP3.98
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.83
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 (3S,6S,13R)-6-(4-aminobutyl)-3-(cyclohexylmethyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,13R)-6-(4-aminobutyl)-3-(cyclohexylmethyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (CID 10578846) is (3S,6S,13R)-6-(4-aminobutyl)-3-(cyclohexylmethyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,13R)-6-(4-aminobutyl)-3-(cyclohexylmethyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,13R)-6-(4-aminobutyl)-3-(cyclohexylmethyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is CCCCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2CCCCC2)C(=O)N1.
What is the InChIKey of (3S,6S,13R)-6-(4-aminobutyl)-3-(cyclohexylmethyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is XNCXTICOCBHUJS-PVHODMMVSA-N. The full InChI is InChI=1S/C31H57N5O4/c1-2-3-4-5-6-7-8-9-13-18-25-22-28(37)33-23-29(38)35-26(19-14-15-20-32)30(39)36-27(31(40)34-25)21-24-16-11-10-12-17-24/h24-27H,2-23,32H2,1H3,(H,33,37)(H,34,40)(H,35,38)(H,36,39)/t25-,26+,27+/m1/s1.
What are the key properties of (3S,6S,13R)-6-(4-aminobutyl)-3-(cyclohexylmethyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
(3S,6S,13R)-6-(4-aminobutyl)-3-(cyclohexylmethyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 563.83 g/mol, XLogP of 3.98, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,13R)-6-(4-aminobutyl)-3-(cyclohexylmethyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 10578846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).