(16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione

C39H45N9O6 — CID 131897709

IUPAC(16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione
SMILESCC(C)[C@H]1NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CCN(C(=O)c2ccc(Cn3cccn3)o2)CCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C39H45N9O6/c1-27(2)36-38(51)42-33(23-28-8-4-3-5-9-28)37(50)40-16-19-46(39(52)34-13-12-32(54-34)26-47-17-7-15-41-47)18-14-30-25-48(45-44-30)20-21-53-31-11-6-10-29(22-31)24-35(49)43-36/h3-13,15,17,22,25,27,33,36H,14,16,18-21,23-24,26H2,1-2H3,(H,40,50)(H,42,51)(H,43,49)/t33-,36+/m0/s1
InChIKeyBKUJLCVVZGSLIQ-MSEJLTFDSA-N
MW735.85 g/mol
LogP2.42
Rot. Bonds6

About (16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione

(16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione (PubChem CID 131897709) has the molecular formula C39H45N9O6 and a molecular weight of 735.85 g/mol. Its IUPAC name is (16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione.

Molecular Properties

Compound Name(16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione
PubChem CID131897709
Molecular FormulaC39H45N9O6
Molecular Weight735.85 g/mol
Exact Mass735.35
IUPAC Name(16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione
SMILESCC(C)[C@H]1NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CCN(C(=O)c2ccc(Cn3cccn3)o2)CCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C39H45N9O6/c1-27(2)36-38(51)42-33(23-28-8-4-3-5-9-28)37(50)40-16-19-46(39(52)34-13-12-32(54-34)26-47-17-7-15-41-47)18-14-30-25-48(45-44-30)20-21-53-31-11-6-10-29(22-31)24-35(49)43-36/h3-13,15,17,22,25,27,33,36H,14,16,18-21,23-24,26H2,1-2H3,(H,40,50)(H,42,51)(H,43,49)/t33-,36+/m0/s1
InChIKeyBKUJLCVVZGSLIQ-MSEJLTFDSA-N
XLogP2.42
TPSA178.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.85
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione with MolForge

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Related Compounds

(16S,19R)-16-benzyl-19-propan-2-yl-11-(pyrimidine-5-carbonyl)-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione
CID 131928036
(16S,19R)-16-benzyl-11-(6-oxo-1H-pyrazine-2-carbonyl)-19-propan-2-yl-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione
CID 131947866
(16S,19R)-16-benzyl-19-propan-2-yl-11-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione
CID 131918041
(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
(12R,15S)-12-benzyl-15-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131894754
(6S,9S,12S,15R)-6-benzyl-10-methyl-15-propan-2-yl-1,4,7,10,13,16,21,22-octazatricyclo[18.2.1.19,12]tetracosa-20(23),21-diene-5,8,14,17-tetrone
CID 131950324
(15R,18S)-18-(4-aminobutyl)-15-benzyl-10-(pyridine-3-carbonyl)-2-oxa-5,10,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-triene-6,14,17,20-tetrone
CID 164698999
(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
(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
(12R,15R)-15-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2-oxa-5,6,7,10,13,16-hexazatricyclo[16.3.1.15,8]tricosa-1(21),6,8(23),18(22),19-pentaene-11,14,17-trione
CID 131927374
(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-(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

Frequently Asked Questions

What is the IUPAC name of (16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione?
The IUPAC name of (16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione (CID 131897709) is (16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione.
What is the SMILES notation for (16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione?
The canonical SMILES for (16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione is CC(C)[C@H]1NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CCN(C(=O)c2ccc(Cn3cccn3)o2)CCNC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione?
The InChIKey is BKUJLCVVZGSLIQ-MSEJLTFDSA-N. The full InChI is InChI=1S/C39H45N9O6/c1-27(2)36-38(51)42-33(23-28-8-4-3-5-9-28)37(50)40-16-19-46(39(52)34-13-12-32(54-34)26-47-17-7-15-41-47)18-14-30-25-48(45-44-30)20-21-53-31-11-6-10-29(22-31)24-35(49)43-36/h3-13,15,17,22,25,27,33,36H,14,16,18-21,23-24,26H2,1-2H3,(H,40,50)(H,42,51)(H,43,49)/t33-,36+/m0/s1.
What are the key properties of (16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione?
(16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione has a molecular weight of 735.85 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,19R)-16-benzyl-19-propan-2-yl-11-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[21.3.1.15,8]octacosa-1(26),6,8(28),23(27),24-pentaene-15,18,21-trione is sourced from PubChem (CID 131897709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).