(3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane

C27H39F3N6O6S — CID 59028842

IUPAC(3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane
SMILESCCC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C27H39F3N6O6S/c1-3-16(2)22-26(40)36-14-6-8-21(36)25(39)33-19(7-4-5-13-32-43(31,41)42)23(37)34-20(24(38)35-22)15-17-9-11-18(12-10-17)27(28,29)30/h9-12,16,19-22,32H,3-8,13-15H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)(H2,31,41,42)/t16?,19-,20+,21+,22+/m0/s1
InChIKeyGUNBWBRRMYRAHW-NFHXIFCJSA-N
MW632.71 g/mol
LogP0.72
Rot. Bonds10

About (3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane

(3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane (PubChem CID 59028842) has the molecular formula C27H39F3N6O6S and a molecular weight of 632.71 g/mol. Its IUPAC name is (3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane.

Molecular Properties

Compound Name(3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane
PubChem CID59028842
Molecular FormulaC27H39F3N6O6S
Molecular Weight632.71 g/mol
Exact Mass632.26
IUPAC Name(3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane
SMILESCCC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C27H39F3N6O6S/c1-3-16(2)22-26(40)36-14-6-8-21(36)25(39)33-19(7-4-5-13-32-43(31,41)42)23(37)34-20(24(38)35-22)15-17-9-11-18(12-10-17)27(28,29)30/h9-12,16,19-22,32H,3-8,13-15H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)(H2,31,41,42)/t16?,19-,20+,21+,22+/m0/s1
InChIKeyGUNBWBRRMYRAHW-NFHXIFCJSA-N
XLogP0.72
TPSA179.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.71
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane with MolForge

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Related Compounds

(3S,6R,9S,12R)-3,9-dibenzyl-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 167160762
(3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[6-[(2R)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 162895854
(3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 124871897
(3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 98789154
6-[(3S,6R,9S)-3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-hydroxyhexanamide
CID 11621259
7-[(3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-hydroxyheptanamide
CID 56662148
N-[4-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]-N-hydroxyacetamide
CID 56662147
N-[5-[(3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide
CID 56662146
N-[5-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide
CID 74992794
N-[5-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyformamide
CID 56682532
(2-chlorophenyl)methyl N-[4-[(1R,8S,11R,17S,20R,23S)-20-benzyl-23-butan-2-yl-2,9,12,18,21,24-hexaoxo-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosan-11-yl]butyl]carbamate
CID 10328291
(3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
CID 154496422

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane?
The IUPAC name of (3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane (CID 59028842) is (3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane.
What is the SMILES notation for (3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane?
The canonical SMILES for (3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane is CCC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H](CCCCNS(N)(=O)=O)NC(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane?
The InChIKey is GUNBWBRRMYRAHW-NFHXIFCJSA-N. The full InChI is InChI=1S/C27H39F3N6O6S/c1-3-16(2)22-26(40)36-14-6-8-21(36)25(39)33-19(7-4-5-13-32-43(31,41)42)23(37)34-20(24(38)35-22)15-17-9-11-18(12-10-17)27(28,29)30/h9-12,16,19-22,32H,3-8,13-15H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)(H2,31,41,42)/t16?,19-,20+,21+,22+/m0/s1.
What are the key properties of (3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane?
(3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane has a molecular weight of 632.71 g/mol, XLogP of 0.72, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane is sourced from PubChem (CID 59028842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).