(6S,9R,10S)-6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-10-carboxylic acid

C23H41N3O6 — CID 11102499

IUPAC(6S,9R,10S)-6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-10-carboxylic acid
SMILESCNC(=O)[C@@H]1CCCCN(C(=O)OC(C)(C)C)CCC[C@H](C(=O)O)[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C23H41N3O6/c1-15(2)14-17-16(21(29)30)10-9-13-26(22(31)32-23(3,4)5)12-8-7-11-18(20(28)24-6)25-19(17)27/h15-18H,7-14H2,1-6H3,(H,24,28)(H,25,27)(H,29,30)/t16-,17+,18-/m0/s1
InChIKeyDYUSOAHEWJDQPZ-KSZLIROESA-N
MW455.60 g/mol
LogP2.78
Rot. Bonds4

About (6S,9R,10S)-6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-10-carboxylic acid

(6S,9R,10S)-6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-10-carboxylic acid (PubChem CID 11102499) has the molecular formula C23H41N3O6 and a molecular weight of 455.60 g/mol. Its IUPAC name is (6S,9R,10S)-6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-10-carboxylic acid.

Molecular Properties

Compound Name(6S,9R,10S)-6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-10-carboxylic acid
PubChem CID11102499
Molecular FormulaC23H41N3O6
Molecular Weight455.60 g/mol
Exact Mass455.30
IUPAC Name(6S,9R,10S)-6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-10-carboxylic acid
SMILESCNC(=O)[C@@H]1CCCCN(C(=O)OC(C)(C)C)CCC[C@H](C(=O)O)[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C23H41N3O6/c1-15(2)14-17-16(21(29)30)10-9-13-26(22(31)32-23(3,4)5)12-8-7-11-18(20(28)24-6)25-19(17)27/h15-18H,7-14H2,1-6H3,(H,24,28)(H,25,27)(H,29,30)/t16-,17+,18-/m0/s1
InChIKeyDYUSOAHEWJDQPZ-KSZLIROESA-N
XLogP2.78
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (6S,9R,10S)-6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-10-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S,3R,6S)-2-(hydroxycarbamoyl)-6-(methylcarbamoyl)-4-oxo-3-(3-phenylpropyl)-1-oxa-5,10-diazacyclotetradecane-10-carboxylate
CID 10370281
tert-butyl 3-[3-(methylcarbamoyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 20614161
tert-butyl 3-(3-methylbutylcarbamoyl)piperidine-1-carboxylate
CID 43176192
tert-butyl 4-[2-(4-methylpiperidin-1-yl)propylcarbamoyl]piperidine-1-carboxylate
CID 110620686
tert-butyl 4-[2-(methylamino)propan-2-yl]azepane-1-carboxylate
CID 84712742
1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;pyrrolidine-2,5-dione
CID 67620494
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
tert-butyl 3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 69161841
tert-butyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]azepane-1-carboxylate
CID 103981825
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103981851

Frequently Asked Questions

What is the IUPAC name of (6S,9R,10S)-6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-10-carboxylic acid?
The IUPAC name of (6S,9R,10S)-6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-10-carboxylic acid (CID 11102499) is (6S,9R,10S)-6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-10-carboxylic acid.
What is the SMILES notation for (6S,9R,10S)-6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-10-carboxylic acid?
The canonical SMILES for (6S,9R,10S)-6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-10-carboxylic acid is CNC(=O)[C@@H]1CCCCN(C(=O)OC(C)(C)C)CCC[C@H](C(=O)O)[C@@H](CC(C)C)C(=O)N1.
What is the InChIKey of (6S,9R,10S)-6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-10-carboxylic acid?
The InChIKey is DYUSOAHEWJDQPZ-KSZLIROESA-N. The full InChI is InChI=1S/C23H41N3O6/c1-15(2)14-17-16(21(29)30)10-9-13-26(22(31)32-23(3,4)5)12-8-7-11-18(20(28)24-6)25-19(17)27/h15-18H,7-14H2,1-6H3,(H,24,28)(H,25,27)(H,29,30)/t16-,17+,18-/m0/s1.
What are the key properties of (6S,9R,10S)-6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-10-carboxylic acid?
(6S,9R,10S)-6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-10-carboxylic acid has a molecular weight of 455.60 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,10S)-6-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-9-(2-methylpropyl)-8-oxo-1,7-diazacyclotridecane-10-carboxylic acid is sourced from PubChem (CID 11102499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).