(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

C29H34N10O5 — CID 131896443

IUPAC(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
SMILESCOc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)Cn1cnnn1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O
InChIInChI=1S/C29H34N10O5/c1-43-25-10-5-9-23-27(25)44-16-6-13-38-18-22(33-35-38)11-14-37(26(40)19-39-20-31-34-36-39)15-12-30-29(42)24(32-28(23)41)17-21-7-3-2-4-8-21/h2-5,7-10,18,20,24H,6,11-17,19H2,1H3,(H,30,42)(H,32,41)/t24-/m0/s1
InChIKeyZDMASEPZTHPKNG-DEOSSOPVSA-N
MW602.66 g/mol
LogP0.28
Rot. Bonds5

About (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

(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 (PubChem CID 131896443) has the molecular formula C29H34N10O5 and a molecular weight of 602.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131896443
Molecular FormulaC29H34N10O5
Molecular Weight602.66 g/mol
Exact Mass602.27
IUPAC Name(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
SMILESCOc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)Cn1cnnn1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O
InChIInChI=1S/C29H34N10O5/c1-43-25-10-5-9-23-27(25)44-16-6-13-38-18-22(33-35-38)11-14-37(26(40)19-39-20-31-34-36-39)15-12-30-29(42)24(32-28(23)41)17-21-7-3-2-4-8-21/h2-5,7-10,18,20,24H,6,11-17,19H2,1H3,(H,30,42)(H,32,41)/t24-/m0/s1
InChIKeyZDMASEPZTHPKNG-DEOSSOPVSA-N
XLogP0.28
TPSA171.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

(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
(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-[(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-[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-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-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-[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-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-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
(7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione
CID 131902764

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)Cn1cnnn1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O.
What is the InChIKey of (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?
The InChIKey is ZDMASEPZTHPKNG-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34N10O5/c1-43-25-10-5-9-23-27(25)44-16-6-13-38-18-22(33-35-38)11-14-37(26(40)19-39-20-31-34-36-39)15-12-30-29(42)24(32-28(23)41)17-21-7-3-2-4-8-21/h2-5,7-10,18,20,24H,6,11-17,19H2,1H3,(H,30,42)(H,32,41)/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 602.66 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131896443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).