(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

C37H45N9O6 — CID 131918041

IUPAC(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
SMILESCC(C)[C@H]1NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CCN(C(=O)c2n[nH]c3c2COCC3)CCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C37H45N9O6/c1-24(2)33-36(49)39-31(20-25-7-4-3-5-8-25)35(48)38-13-15-45(37(50)34-29-23-51-17-12-30(29)42-43-34)14-11-27-22-46(44-41-27)16-18-52-28-10-6-9-26(19-28)21-32(47)40-33/h3-10,19,22,24,31,33H,11-18,20-21,23H2,1-2H3,(H,38,48)(H,39,49)(H,40,47)(H,42,43)/t31-,33+/m0/s1
InChIKeyXUWGFHOONLODIK-CQTOTRCISA-N
MW711.82 g/mol
LogP1.38
Rot. Bonds4

About (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

(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 (PubChem CID 131918041) has the molecular formula C37H45N9O6 and a molecular weight of 711.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131918041
Molecular FormulaC37H45N9O6
Molecular Weight711.82 g/mol
Exact Mass711.35
IUPAC Name(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
SMILESCC(C)[C@H]1NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CCN(C(=O)c2n[nH]c3c2COCC3)CCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C37H45N9O6/c1-24(2)33-36(49)39-31(20-25-7-4-3-5-8-25)35(48)38-13-15-45(37(50)34-29-23-51-17-12-30(29)42-43-34)14-11-27-22-46(44-41-27)16-18-52-28-10-6-9-26(19-28)21-32(47)40-33/h3-10,19,22,24,31,33H,11-18,20-21,23H2,1-2H3,(H,38,48)(H,39,49)(H,40,47)(H,42,43)/t31-,33+/m0/s1
InChIKeyXUWGFHOONLODIK-CQTOTRCISA-N
XLogP1.38
TPSA185.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.82
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 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-[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
(4R,7R)-7-benzyl-4-propan-2-yl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
CID 169418542
(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
(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
(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
(10S,13S,16R)-10-benzyl-13-[(1R)-1-hydroxyethyl]-16-propan-2-yl-3,4,5,8,11,14,17-heptazatricyclo[17.3.1.12,5]tetracosa-1(23),2(24),3,19,21-pentaene-9,12,15,18-tetrone
CID 131927099
(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
(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
(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-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-(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CCN(C(=O)c2n[nH]c3c2COCC3)CCNC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (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?
The InChIKey is XUWGFHOONLODIK-CQTOTRCISA-N. The full InChI is InChI=1S/C37H45N9O6/c1-24(2)33-36(49)39-31(20-25-7-4-3-5-8-25)35(48)38-13-15-45(37(50)34-29-23-51-17-12-30(29)42-43-34)14-11-27-22-46(44-41-27)16-18-52-28-10-6-9-26(19-28)21-32(47)40-33/h3-10,19,22,24,31,33H,11-18,20-21,23H2,1-2H3,(H,38,48)(H,39,49)(H,40,47)(H,42,43)/t31-,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 711.82 g/mol, XLogP of 1.38, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131918041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).