(4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione

C26H38N4O6 — CID 110062585

IUPAC(4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(=O)N2CC(O)C2)NC(=O)c2ccccc2OC[C@H](CC(C)C)NC1=O
InChIInChI=1S/C26H38N4O6/c1-5-16(4)23-26(35)27-17(10-15(2)3)14-36-21-9-7-6-8-19(21)24(33)28-20(25(34)29-23)11-22(32)30-12-18(31)13-30/h6-9,15-18,20,23,31H,5,10-14H2,1-4H3,(H,27,35)(H,28,33)(H,29,34)/t16-,17+,20+,23+/m1/s1
InChIKeyDATSWAFUYOTTSZ-JWHRZUGUSA-N
MW502.61 g/mol
LogP0.83
Rot. Bonds6

About (4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione

(4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione (PubChem CID 110062585) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is (4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione.

Molecular Properties

Compound Name(4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione
PubChem CID110062585
Molecular FormulaC26H38N4O6
Molecular Weight502.61 g/mol
Exact Mass502.28
IUPAC Name(4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(=O)N2CC(O)C2)NC(=O)c2ccccc2OC[C@H](CC(C)C)NC1=O
InChIInChI=1S/C26H38N4O6/c1-5-16(4)23-26(35)27-17(10-15(2)3)14-36-21-9-7-6-8-19(21)24(33)28-20(25(34)29-23)11-22(32)30-12-18(31)13-30/h6-9,15-18,20,23,31H,5,10-14H2,1-4H3,(H,27,35)(H,28,33)(H,29,34)/t16-,17+,20+,23+/m1/s1
InChIKeyDATSWAFUYOTTSZ-JWHRZUGUSA-N
XLogP0.83
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione 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

(4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074742
(4R,7R,12S)-4-(2-methylpropyl)-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133076459
2-[(4S,7S,10S)-4-methyl-6,9,12-trioxo-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-10-yl]acetic acid
CID 110062575
(4R,7R,11S)-11-(4-methyl-1,4-diazepane-1-carbonyl)-4-(2-methylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079897
(7R,10S)-7-benzyl-5-ethyl-10-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione
CID 133065734
(7R,11S)-5-ethyl-11-(3-hydroxyazetidine-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078270
(4R,7R,11S)-N-[2-(4-fluorophenyl)ethyl]-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077485
(4S,7S,12S)-4-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133070526
(4R,7S,10S)-4-benzyl-10-[(2S)-butan-2-yl]-16-chloro-7-propan-2-yl-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-6,9,12-trione
CID 110062566
(4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133076363
3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
(4R,7R,11S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-methylpropyl)-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074824

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione?
The IUPAC name of (4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione (CID 110062585) is (4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione.
What is the SMILES notation for (4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione?
The canonical SMILES for (4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione is CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC(=O)N2CC(O)C2)NC(=O)c2ccccc2OC[C@H](CC(C)C)NC1=O.
What is the InChIKey of (4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione?
The InChIKey is DATSWAFUYOTTSZ-JWHRZUGUSA-N. The full InChI is InChI=1S/C26H38N4O6/c1-5-16(4)23-26(35)27-17(10-15(2)3)14-36-21-9-7-6-8-19(21)24(33)28-20(25(34)29-23)11-22(32)30-12-18(31)13-30/h6-9,15-18,20,23,31H,5,10-14H2,1-4H3,(H,27,35)(H,28,33)(H,29,34)/t16-,17+,20+,23+/m1/s1.
What are the key properties of (4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione?
(4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione has a molecular weight of 502.61 g/mol, XLogP of 0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,10S)-7-[(2R)-butan-2-yl]-10-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-2-oxa-5,8,11-triazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,9,12-trione is sourced from PubChem (CID 110062585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).