(3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

C35H48N6O5 — CID 135094939

IUPAC(3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCC[C@H]1CN(C(=O)CN2CCc3ccccc3C2)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C35H48N6O5/c1-5-28-20-41(32(43)22-40-16-15-26-13-9-10-14-27(26)19-40)21-31(42)36-24(4)33(44)38-29(17-23(2)3)35(46)39-30(34(45)37-28)18-25-11-7-6-8-12-25/h6-14,23-24,28-30H,5,15-22H2,1-4H3,(H,36,42)(H,37,45)(H,38,44)(H,39,46)/t24-,28+,29+,30+/m1/s1
InChIKeyRQVJEYVAZKTGID-GKIXMTHWSA-N
MW632.81 g/mol
LogP1.54
Rot. Bonds7

About (3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

(3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (PubChem CID 135094939) has the molecular formula C35H48N6O5 and a molecular weight of 632.81 g/mol. Its IUPAC name is (3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
PubChem CID135094939
Molecular FormulaC35H48N6O5
Molecular Weight632.81 g/mol
Exact Mass632.37
IUPAC Name(3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
SMILESCC[C@H]1CN(C(=O)CN2CCc3ccccc3C2)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C35H48N6O5/c1-5-28-20-41(32(43)22-40-16-15-26-13-9-10-14-27(26)19-40)21-31(42)36-24(4)33(44)38-29(17-23(2)3)35(46)39-30(34(45)37-28)18-25-11-7-6-8-12-25/h6-14,23-24,28-30H,5,15-22H2,1-4H3,(H,36,42)(H,37,45)(H,38,44)(H,39,46)/t24-,28+,29+,30+/m1/s1
InChIKeyRQVJEYVAZKTGID-GKIXMTHWSA-N
XLogP1.54
TPSA139.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.81
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

(3S,6S,9R,15S)-3-benzyl-13-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135095129
(3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-6-(2-methylpropyl)-13-(1H-pyrrole-2-carbonyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135113560
(3S,6S,9R,15S)-3-benzyl-13-[2-(3-chloro-4-hydroxyphenyl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135113225
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037
(3S,6S,9R,15S)-3-benzyl-15-ethyl-9-methyl-13-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135109401
6-[(2S,5S,8S,11S)-8-benzyl-2-methyl-11-(2-methylpropyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]hexanoic acid
CID 45485819
(3S,6R,9S,12S,15S,21S)-3,9-dibenzyl-12-(hydroxymethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 163101415
(12R,15R,18S)-8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-12,18-dimethyl-15-(2-methylpropyl)-21-phenyl-1,4,8,11,14,17,20,22-octazabicyclo[17.3.0]docosa-19,21-diene-3,10,13,16-tetrone
CID 137336702
(3R,6S,9S,15S)-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-13-[2-(4-methylsulfonylphenyl)acetyl]-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135120252
15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 163114463
(3S,6S,9S,15R)-15-benzyl-13-(3-hydroxypropanoyl)-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135114928
(4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135105154

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone (CID 135094939) is (3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is CC[C@H]1CN(C(=O)CN2CCc3ccccc3C2)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.
What is the InChIKey of (3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
The InChIKey is RQVJEYVAZKTGID-GKIXMTHWSA-N. The full InChI is InChI=1S/C35H48N6O5/c1-5-28-20-41(32(43)22-40-16-15-26-13-9-10-14-27(26)19-40)21-31(42)36-24(4)33(44)38-29(17-23(2)3)35(46)39-30(34(45)37-28)18-25-11-7-6-8-12-25/h6-14,23-24,28-30H,5,15-22H2,1-4H3,(H,36,42)(H,37,45)(H,38,44)(H,39,46)/t24-,28+,29+,30+/m1/s1.
What are the key properties of (3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone?
(3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone has a molecular weight of 632.81 g/mol, XLogP of 1.54, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,15S)-3-benzyl-13-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-15-ethyl-9-methyl-6-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 135094939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).