(3S,6S,13S)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

C26H47F2N5O4 — CID 10673808

IUPAC(3S,6S,13S)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCCCCC[C@@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)C1(F)F
InChIInChI=1S/C26H47F2N5O4/c1-5-6-7-8-9-10-11-14-20-26(27,28)24(37)30-17-21(34)31-18(13-12-15-29)22(35)32-19(23(36)33-20)16-25(2,3)4/h18-20H,5-17,29H2,1-4H3,(H,30,37)(H,31,34)(H,32,35)(H,33,36)/t18-,19-,20-/m0/s1
InChIKeyFRURNNRAKYCVBY-UFYCRDLUSA-N
MW531.69 g/mol
LogP2.52
Rot. Bonds12

About (3S,6S,13S)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

(3S,6S,13S)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (PubChem CID 10673808) has the molecular formula C26H47F2N5O4 and a molecular weight of 531.69 g/mol. Its IUPAC name is (3S,6S,13S)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,13S)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
PubChem CID10673808
Molecular FormulaC26H47F2N5O4
Molecular Weight531.69 g/mol
Exact Mass531.36
IUPAC Name(3S,6S,13S)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCCCCC[C@@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)C1(F)F
InChIInChI=1S/C26H47F2N5O4/c1-5-6-7-8-9-10-11-14-20-26(27,28)24(37)30-17-21(34)31-18(13-12-15-29)22(35)32-19(23(36)33-20)16-25(2,3)4/h18-20H,5-17,29H2,1-4H3,(H,30,37)(H,31,34)(H,32,35)(H,33,36)/t18-,19-,20-/m0/s1
InChIKeyFRURNNRAKYCVBY-UFYCRDLUSA-N
XLogP2.52
TPSA142.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,6S,13S)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone with MolForge

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

Launch Full Analysis

Related Compounds

(3S,6S,12R,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 10626254
4-[(5S,8S,11R)-8-(2,2-dimethylpropyl)-3,6,9,13-tetraoxo-11-undecyl-1,4,7,10-tetrazacyclotridec-5-yl]butylazanium chloride
CID 10555142
(3S,6S,13R)-3,6-bis(4-aminobutyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 10529723
(6S)-6-(4-aminobutyl)-3-tert-butyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 177423385
3-(4-aminobutyl)-6-pentylpiperazine-2,5-dione
CID 147838598
(3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 10530284
(3S)-3-(4-aminobutyl)piperazine-2,5-dione
CID 45115653
(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
(3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride
CID 175673132
2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 11377535
(3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 46834767
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrakis(3-aminopropyl)-3,21-dibenzyl-9,27-didecyl-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 71454654

Frequently Asked Questions

What is the IUPAC name of (3S,6S,13S)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,13S)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (CID 10673808) is (3S,6S,13S)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,13S)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,13S)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is CCCCCCCCC[C@@H]1NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)C1(F)F.
What is the InChIKey of (3S,6S,13S)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is FRURNNRAKYCVBY-UFYCRDLUSA-N. The full InChI is InChI=1S/C26H47F2N5O4/c1-5-6-7-8-9-10-11-14-20-26(27,28)24(37)30-17-21(34)31-18(13-12-15-29)22(35)32-19(23(36)33-20)16-25(2,3)4/h18-20H,5-17,29H2,1-4H3,(H,30,37)(H,31,34)(H,32,35)(H,33,36)/t18-,19-,20-/m0/s1.
What are the key properties of (3S,6S,13S)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?
(3S,6S,13S)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 531.69 g/mol, XLogP of 2.52, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,13S)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 10673808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).