(3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

C32H62N6O4 — CID 139700048

IUPAC(3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C32H62N6O4/c1-4-5-6-7-8-9-10-11-12-17-25-23-29(39)36-26(18-13-15-20-33)30(40)37-27(19-14-16-21-34)31(41)38-28(22-24(2)3)32(42)35-25/h24-28H,4-23,33-34H2,1-3H3,(H,35,42)(H,36,39)(H,37,40)(H,38,41)/t25-,26+,27+,28+/m1/s1
InChIKeyKJNSWLSDORMZHU-UNFRKHOWSA-N
MW594.89 g/mol
LogP3.55
Rot. Bonds20

About (3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

(3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (PubChem CID 139700048) has the molecular formula C32H62N6O4 and a molecular weight of 594.89 g/mol. Its IUPAC name is (3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
PubChem CID139700048
Molecular FormulaC32H62N6O4
Molecular Weight594.89 g/mol
Exact Mass594.48
IUPAC Name(3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C32H62N6O4/c1-4-5-6-7-8-9-10-11-12-17-25-23-29(39)36-26(18-13-15-20-33)30(40)37-27(19-14-16-21-34)31(41)38-28(22-24(2)3)32(42)35-25/h24-28H,4-23,33-34H2,1-3H3,(H,35,42)(H,36,39)(H,37,40)(H,38,41)/t25-,26+,27+,28+/m1/s1
InChIKeyKJNSWLSDORMZHU-UNFRKHOWSA-N
XLogP3.55
TPSA168.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.89
LogP ≤ 53.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (CID 139700048) is (3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is CCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1.
What is the InChIKey of (3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is KJNSWLSDORMZHU-UNFRKHOWSA-N. The full InChI is InChI=1S/C32H62N6O4/c1-4-5-6-7-8-9-10-11-12-17-25-23-29(39)36-26(18-13-15-20-33)30(40)37-27(19-14-16-21-34)31(41)38-28(22-24(2)3)32(42)35-25/h24-28H,4-23,33-34H2,1-3H3,(H,35,42)(H,36,39)(H,37,40)(H,38,41)/t25-,26+,27+,28+/m1/s1.
What are the key properties of (3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
(3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 594.89 g/mol, XLogP of 3.55, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,13R)-6,9-bis(4-aminobutyl)-3-(2-methylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 139700048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).