(1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C37H38N6O4 — CID 25158703

IUPAC(1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCC(C)C[C@H]1NC(=O)[C@H](Cc2cn([C@]34C[C@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc23)NC1=O
InChIInChI=1S/C37H38N6O4/c1-21(2)16-27-32(44)39-28(33(45)38-27)18-23-20-42(30-15-9-6-12-24(23)30)37-19-31-34(46)40-29(17-22-10-4-3-5-11-22)35(47)43(31)36(37)41-26-14-8-7-13-25(26)37/h3-15,20-21,27-29,31,36,41H,16-19H2,1-2H3,(H,38,45)(H,39,44)(H,40,46)/t27-,28+,29-,31+,36-,37+/m1/s1
InChIKeyXGDLDPOMNWGMAL-OHSSISEWSA-N
MW630.75 g/mol
LogP3.05
Rot. Bonds7

About (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 25158703) has the molecular formula C37H38N6O4 and a molecular weight of 630.75 g/mol. Its IUPAC name is (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID25158703
Molecular FormulaC37H38N6O4
Molecular Weight630.75 g/mol
Exact Mass630.30
IUPAC Name(1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCC(C)C[C@H]1NC(=O)[C@H](Cc2cn([C@]34C[C@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc23)NC1=O
InChIInChI=1S/C37H38N6O4/c1-21(2)16-27-32(44)39-28(33(45)38-27)18-23-20-42(30-15-9-6-12-24(23)30)37-19-31-34(46)40-29(17-22-10-4-3-5-11-22)35(47)43(31)36(37)41-26-14-8-7-13-25(26)37/h3-15,20-21,27-29,31,36,41H,16-19H2,1-2H3,(H,38,45)(H,39,44)(H,40,46)/t27-,28+,29-,31+,36-,37+/m1/s1
InChIKeyXGDLDPOMNWGMAL-OHSSISEWSA-N
XLogP3.05
TPSA124.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.75
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione with MolForge

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Related Compounds

9-(4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-propyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 162877079
9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 72827368
(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-[(4-chlorophenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 10327367
4-[(4-methylphenyl)methyl]-9-[4-[(4-methylphenyl)methyl]-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 85155982
4-benzyl-9-(4-benzyl-12-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl)-12-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
CID 85137474
(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9S)-4-benzyl-11-fluoro-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-trien-9-yl]-11-fluoro-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
CID 10101239
(3S,6S,12S,15S,21S,24S,27S,30S)-3,24,27-tribenzyl-21-methyl-12-(2-methylpropyl)-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 25058996
(3S,6S,9S,12S,15S,18S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10240433
(3R,6S,9S,12S,15R)-12-benzyl-1-methyl-6,9,15-tris(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 102076216
4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 44715433
(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-9,12,15,18,21-pentakis(3-aminopropyl)-3,24,27-tribenzyl-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 164620298
(3S,6S,12S,15S,21S,24S,27S,30S)-3-benzyl-27-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 24939434

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 25158703) is (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is CC(C)C[C@H]1NC(=O)[C@H](Cc2cn([C@]34C[C@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc23)NC1=O.
What is the InChIKey of (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is XGDLDPOMNWGMAL-OHSSISEWSA-N. The full InChI is InChI=1S/C37H38N6O4/c1-21(2)16-27-32(44)39-28(33(45)38-27)18-23-20-42(30-15-9-6-12-24(23)30)37-19-31-34(46)40-29(17-22-10-4-3-5-11-22)35(47)43(31)36(37)41-26-14-8-7-13-25(26)37/h3-15,20-21,27-29,31,36,41H,16-19H2,1-2H3,(H,38,45)(H,39,44)(H,40,46)/t27-,28+,29-,31+,36-,37+/m1/s1.
What are the key properties of (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 630.75 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 25158703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).