(3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

C18H34N6O4 — CID 102389498

IUPAC(3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESC[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C18H34N6O4/c1-11-15(25)23-14(8-4-6-10-20)18(28)22-12(2)16(26)24-13(17(27)21-11)7-3-5-9-19/h11-14H,3-10,19-20H2,1-2H3,(H,21,27)(H,22,28)(H,23,25)(H,24,26)/t11-,12-,13+,14+/m1/s1
InChIKeyPQJDPFWHXIFOFN-MQYQWHSLSA-N
MW398.51 g/mol
LogP-1.76
Rot. Bonds8

About (3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

(3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (PubChem CID 102389498) has the molecular formula C18H34N6O4 and a molecular weight of 398.51 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
PubChem CID102389498
Molecular FormulaC18H34N6O4
Molecular Weight398.51 g/mol
Exact Mass398.26
IUPAC Name(3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILESC[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C18H34N6O4/c1-11-15(25)23-14(8-4-6-10-20)18(28)22-12(2)16(26)24-13(17(27)21-11)7-3-5-9-19/h11-14H,3-10,19-20H2,1-2H3,(H,21,27)(H,22,28)(H,23,25)(H,24,26)/t11-,12-,13+,14+/m1/s1
InChIKeyPQJDPFWHXIFOFN-MQYQWHSLSA-N
XLogP-1.76
TPSA168.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 5-1.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-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)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride
CID 175673132
3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
CID 11497863
3-(4-aminobutyl)-6-pentylpiperazine-2,5-dione
CID 147838598
3-(4-methoxybutyl)-6-methylpiperazine-2,5-dione
CID 142043991
3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid
CID 12071938
2-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]acetamide
CID 171116500
(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
3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid
CID 11527851
3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8-(2-carboxyethyl)-17-(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid
CID 11556812
(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019041
(3R,6R,9S,12R,15S,18R,21R,24R)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 134758720
(3R,6S)-3-(hydroxymethyl)-6-methylpiperazine-2,5-dione
CID 93496580

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone (CID 102389498) is (3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is C[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC1=O.
What is the InChIKey of (3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
The InChIKey is PQJDPFWHXIFOFN-MQYQWHSLSA-N. The full InChI is InChI=1S/C18H34N6O4/c1-11-15(25)23-14(8-4-6-10-20)18(28)22-12(2)16(26)24-13(17(27)21-11)7-3-5-9-19/h11-14H,3-10,19-20H2,1-2H3,(H,21,27)(H,22,28)(H,23,25)(H,24,26)/t11-,12-,13+,14+/m1/s1.
What are the key properties of (3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone?
(3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone has a molecular weight of 398.51 g/mol, XLogP of -1.76, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone is sourced from PubChem (CID 102389498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).