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

C28H53N5O4 — CID 177423385

IUPAC(6S)-6-(4-aminobutyl)-3-tert-butyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCCCCCCCC1CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NC(C(C)(C)C)C(=O)N1
InChIInChI=1S/C28H53N5O4/c1-5-6-7-8-9-10-11-12-13-16-21-19-23(34)30-20-24(35)32-22(17-14-15-18-29)26(36)33-25(27(37)31-21)28(2,3)4/h21-22,25H,5-20,29H2,1-4H3,(H,30,34)(H,31,37)(H,32,35)(H,33,36)/t21?,22-,25?/m0/s1
InChIKeyKHBQQNPCYCZCBT-YGWFNULRSA-N
MW523.76 g/mol
LogP3.06
Rot. Bonds14

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

(6S)-6-(4-aminobutyl)-3-tert-butyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (PubChem CID 177423385) has the molecular formula C28H53N5O4 and a molecular weight of 523.76 g/mol. Its IUPAC name is (6S)-6-(4-aminobutyl)-3-tert-butyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(6S)-6-(4-aminobutyl)-3-tert-butyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
PubChem CID177423385
Molecular FormulaC28H53N5O4
Molecular Weight523.76 g/mol
Exact Mass523.41
IUPAC Name(6S)-6-(4-aminobutyl)-3-tert-butyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCCCCCCCC1CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NC(C(C)(C)C)C(=O)N1
InChIInChI=1S/C28H53N5O4/c1-5-6-7-8-9-10-11-12-13-16-21-19-23(34)30-20-24(35)32-22(17-14-15-18-29)26(36)33-25(27(37)31-21)28(2,3)4/h21-22,25H,5-20,29H2,1-4H3,(H,30,34)(H,31,37)(H,32,35)(H,33,36)/t21?,22-,25?/m0/s1
InChIKeyKHBQQNPCYCZCBT-YGWFNULRSA-N
XLogP3.06
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.76
LogP ≤ 53.06
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 (6S)-6-(4-aminobutyl)-3-tert-butyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (6S)-6-(4-aminobutyl)-3-tert-butyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (CID 177423385) is (6S)-6-(4-aminobutyl)-3-tert-butyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (6S)-6-(4-aminobutyl)-3-tert-butyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (6S)-6-(4-aminobutyl)-3-tert-butyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is CCCCCCCCCCCC1CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NC(C(C)(C)C)C(=O)N1.
What is the InChIKey of (6S)-6-(4-aminobutyl)-3-tert-butyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is KHBQQNPCYCZCBT-YGWFNULRSA-N. The full InChI is InChI=1S/C28H53N5O4/c1-5-6-7-8-9-10-11-12-13-16-21-19-23(34)30-20-24(35)32-22(17-14-15-18-29)26(36)33-25(27(37)31-21)28(2,3)4/h21-22,25H,5-20,29H2,1-4H3,(H,30,34)(H,31,37)(H,32,35)(H,33,36)/t21?,22-,25?/m0/s1.
What are the key properties of (6S)-6-(4-aminobutyl)-3-tert-butyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
(6S)-6-(4-aminobutyl)-3-tert-butyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 523.76 g/mol, XLogP of 3.06, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-aminobutyl)-3-tert-butyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 177423385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).