(14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

C29H36N6O6 — CID 131949584

IUPAC(14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
SMILESCOc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)[C@@H](C)O)CCNC(=O)[C@H](Cc1ccccc1)NC2=O
InChIInChI=1S/C29H36N6O6/c1-20(36)29(39)34-15-12-22-19-35(33-32-22)14-7-17-41-26-23(10-6-11-25(26)40-2)27(37)31-24(28(38)30-13-16-34)18-21-8-4-3-5-9-21/h3-6,8-11,19-20,24,36H,7,12-18H2,1-2H3,(H,30,38)(H,31,37)/t20-,24+/m1/s1
InChIKeyVWLHCJAJTWMCJK-YKSBVNFPSA-N
MW564.64 g/mol
LogP0.98
Rot. Bonds4

About (14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione

(14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (PubChem CID 131949584) has the molecular formula C29H36N6O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is (14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.

Molecular Properties

Compound Name(14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
PubChem CID131949584
Molecular FormulaC29H36N6O6
Molecular Weight564.64 g/mol
Exact Mass564.27
IUPAC Name(14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
SMILESCOc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)[C@@H](C)O)CCNC(=O)[C@H](Cc1ccccc1)NC2=O
InChIInChI=1S/C29H36N6O6/c1-20(36)29(39)34-15-12-22-19-35(33-32-22)14-7-17-41-26-23(10-6-11-25(26)40-2)27(37)31-24(28(38)30-13-16-34)18-21-8-4-3-5-9-21/h3-6,8-11,19-20,24,36H,7,12-18H2,1-2H3,(H,30,38)(H,31,37)/t20-,24+/m1/s1
InChIKeyVWLHCJAJTWMCJK-YKSBVNFPSA-N
XLogP0.98
TPSA147.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione with MolForge

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Related Compounds

(14S)-14-benzyl-7-methoxy-19-[(2R)-oxolane-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131916568
(14S)-14-benzyl-7-methoxy-19-[2-(tetrazol-1-yl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131896443
(14S)-14-benzyl-7-methoxy-19-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131893746
(14S)-14-benzyl-7-methoxy-19-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131914125
(14S)-14-benzyl-7-methoxy-19-[5-(methoxymethyl)thiophene-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131936020
(14S)-14-benzyl-7-methoxy-19-[3-(2-oxoazepan-1-yl)propanoyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131892235
(14S)-14-benzyl-7-methoxy-19-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131940157
(14S)-14-benzyl-19-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131916509
(14S)-14-benzyl-19-(1H-imidazol-2-ylmethyl)-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione
CID 131888934
(14S,21S,24R)-24-benzyl-14-(cyclohexylmethyl)-21-[(1R)-1-hydroxyethyl]-7-methoxy-5-oxa-1,13,16,20,23,26,29,30-octazatricyclo[26.2.1.06,11]hentriaconta-6(11),7,9,28(31),29-pentaene-12,15,19,22,25-pentone
CID 135088687
(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-(3-methylsulfanylpropanoyl)-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
CID 131906225
(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
CID 131900963

Frequently Asked Questions

What is the IUPAC name of (14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The IUPAC name of (14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione (CID 131949584) is (14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione.
What is the SMILES notation for (14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The canonical SMILES for (14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)[C@@H](C)O)CCNC(=O)[C@H](Cc1ccccc1)NC2=O.
What is the InChIKey of (14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
The InChIKey is VWLHCJAJTWMCJK-YKSBVNFPSA-N. The full InChI is InChI=1S/C29H36N6O6/c1-20(36)29(39)34-15-12-22-19-35(33-32-22)14-7-17-41-26-23(10-6-11-25(26)40-2)27(37)31-24(28(38)30-13-16-34)18-21-8-4-3-5-9-21/h3-6,8-11,19-20,24,36H,7,12-18H2,1-2H3,(H,30,38)(H,31,37)/t20-,24+/m1/s1.
What are the key properties of (14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione?
(14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione has a molecular weight of 564.64 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-14-benzyl-19-[(2R)-2-hydroxypropanoyl]-7-methoxy-5-oxa-1,13,16,19,23,24-hexazatricyclo[20.2.1.06,11]pentacosa-6(11),7,9,22(25),23-pentaene-12,15-dione is sourced from PubChem (CID 131949584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).