(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

C35H41N9O5 — CID 131928036

IUPAC(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
SMILESCC(C)[C@H]1NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CCN(C(=O)c2cncnc2)CCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C35H41N9O5/c1-24(2)32-34(47)39-30(18-25-7-4-3-5-8-25)33(46)38-12-14-43(35(48)27-20-36-23-37-21-27)13-11-28-22-44(42-41-28)15-16-49-29-10-6-9-26(17-29)19-31(45)40-32/h3-10,17,20-24,30,32H,11-16,18-19H2,1-2H3,(H,38,46)(H,39,47)(H,40,45)/t30-,32+/m0/s1
InChIKeyVWJOWACZVFUCHD-XDFJSJKPSA-N
MW667.77 g/mol
LogP1.37
Rot. Bonds4

About (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

(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 (PubChem CID 131928036) has the molecular formula C35H41N9O5 and a molecular weight of 667.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131928036
Molecular FormulaC35H41N9O5
Molecular Weight667.77 g/mol
Exact Mass667.32
IUPAC Name(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
SMILESCC(C)[C@H]1NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CCN(C(=O)c2cncnc2)CCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C35H41N9O5/c1-24(2)32-34(47)39-30(18-25-7-4-3-5-8-25)33(46)38-12-14-43(35(48)27-20-36-23-37-21-27)13-11-28-22-44(42-41-28)15-16-49-29-10-6-9-26(17-29)19-31(45)40-32/h3-10,17,20-24,30,32H,11-16,18-19H2,1-2H3,(H,38,46)(H,39,47)(H,40,45)/t30-,32+/m0/s1
InChIKeyVWJOWACZVFUCHD-XDFJSJKPSA-N
XLogP1.37
TPSA173.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.77
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(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-[(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
(6R,9R,12S)-12-benzyl-6-methyl-9-propan-2-yl-1'-(pyridine-3-carbonyl)spiro[2,17-dioxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-3,4'-piperidine]-4,7,10,13-tetrone
CID 137337630
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CCN(C(=O)c2cncnc2)CCNC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (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?
The InChIKey is VWJOWACZVFUCHD-XDFJSJKPSA-N. The full InChI is InChI=1S/C35H41N9O5/c1-24(2)32-34(47)39-30(18-25-7-4-3-5-8-25)33(46)38-12-14-43(35(48)27-20-36-23-37-21-27)13-11-28-22-44(42-41-28)15-16-49-29-10-6-9-26(17-29)19-31(45)40-32/h3-10,17,20-24,30,32H,11-16,18-19H2,1-2H3,(H,38,46)(H,39,47)(H,40,45)/t30-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 667.77 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 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-(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 is sourced from PubChem (CID 131928036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).