methyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate

C40H50N6O9 — CID 10771401

IUPACmethyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate
SMILESCOC(=O)n1cc(C[C@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC(=O)OCc3ccccc3)NC2=O)c2ccccc21
InChIInChI=1S/C40H50N6O9/c1-23(2)18-28-35(48)41-29(19-26-21-46(40(53)54-5)31-15-10-9-14-27(26)31)36(49)43-30(20-33(47)55-22-25-12-7-6-8-13-25)39(52)45-17-11-16-32(45)37(50)44-34(24(3)4)38(51)42-28/h6-10,12-15,21,23-24,28-30,32,34H,11,16-20,22H2,1-5H3,(H,41,48)(H,42,51)(H,43,49)(H,44,50)/t28-,29+,30+,32-,34+/m0/s1
InChIKeySRUYORYAYZPSGU-QOVIVMGJSA-N
MW758.87 g/mol
LogP2.58
Rot. Bonds9

About methyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate

methyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate (PubChem CID 10771401) has the molecular formula C40H50N6O9 and a molecular weight of 758.87 g/mol. Its IUPAC name is methyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate
PubChem CID10771401
Molecular FormulaC40H50N6O9
Molecular Weight758.87 g/mol
Exact Mass758.36
IUPAC Namemethyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate
SMILESCOC(=O)n1cc(C[C@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC(=O)OCc3ccccc3)NC2=O)c2ccccc21
InChIInChI=1S/C40H50N6O9/c1-23(2)18-28-35(48)41-29(19-26-21-46(40(53)54-5)31-15-10-9-14-27(26)31)36(49)43-30(20-33(47)55-22-25-12-7-6-8-13-25)39(52)45-17-11-16-32(45)37(50)44-34(24(3)4)38(51)42-28/h6-10,12-15,21,23-24,28-30,32,34H,11,16-20,22H2,1-5H3,(H,41,48)(H,42,51)(H,43,49)(H,44,50)/t28-,29+,30+,32-,34+/m0/s1
InChIKeySRUYORYAYZPSGU-QOVIVMGJSA-N
XLogP2.58
TPSA194.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.87
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate with MolForge

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Related Compounds

2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
CID 10417701
2-[(3S,6S,9S,12S,15S,18S,21S)-6-benzyl-9-(hydroxymethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]acetamide
CID 101289731
tert-butyl 2-[(3R,6R,9S,12R,15S)-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate
CID 10770448
benzyl 3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-6-bromoindole-1-carboxylate
CID 56595344
2-[(3S,6S,9S,12S,15S,18R)-15-benzyl-3-(carboxymethyl)-6-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid
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(3R,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S,42S)-12,33-bis(3-aminopropyl)-3,24-dibenzyl-6,9,27,30,36-pentakis(2-methylpropyl)-15,39-di(propan-2-yl)-1,4,7,10,13,16,22,25,28,31,34,37,40-tridecazatricyclo[40.3.0.018,22]pentatetracontane-2,5,8,11,14,17,23,26,29,32,35,38,41-tridecone
CID 10351561
(3R,6S,9S,12R,15S)-9-(3-aminopropyl)-3-benzyl-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 10555082
tert-butyl 3-[[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]indole-1-carboxylate
CID 71299397
benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate
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(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 10820218
(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
(3R,6S,12R,15S,21S,24S,27S,30S)-3-benzyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-27-(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 163053118

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate?
The IUPAC name of methyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate (CID 10771401) is methyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for methyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate?
The canonical SMILES for methyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate is COC(=O)n1cc(C[C@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC(=O)OCc3ccccc3)NC2=O)c2ccccc21.
What is the InChIKey of methyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate?
The InChIKey is SRUYORYAYZPSGU-QOVIVMGJSA-N. The full InChI is InChI=1S/C40H50N6O9/c1-23(2)18-28-35(48)41-29(19-26-21-46(40(53)54-5)31-15-10-9-14-27(26)31)36(49)43-30(20-33(47)55-22-25-12-7-6-8-13-25)39(52)45-17-11-16-32(45)37(50)44-34(24(3)4)38(51)42-28/h6-10,12-15,21,23-24,28-30,32,34H,11,16-20,22H2,1-5H3,(H,41,48)(H,42,51)(H,43,49)(H,44,50)/t28-,29+,30+,32-,34+/m0/s1.
What are the key properties of methyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate?
methyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate has a molecular weight of 758.87 g/mol, XLogP of 2.58, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3R,6R,9S,12R,15S)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-3-(2-oxo-2-phenylmethoxyethyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 10771401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).