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

C38H58N8O9 — CID 101289731

IUPAC2-[(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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C38H58N8O9/c1-20(2)15-24-32(49)44-28(19-47)35(52)41-25(17-23-11-8-7-9-12-23)33(50)43-27(16-21(3)4)38(55)46-14-10-13-29(46)36(53)45-31(22(5)6)37(54)42-26(18-30(39)48)34(51)40-24/h7-9,11-12,20-22,24-29,31,47H,10,13-19H2,1-6H3,(H2,39,48)(H,40,51)(H,41,52)(H,42,54)(H,43,50)(H,44,49)(H,45,53)/t24-,25-,26-,27-,28-,29-,31-/m0/s1
InChIKeyZMEFLPQESSYXEE-IRQHXVELSA-N
MW770.93 g/mol
LogP-1.24
Rot. Bonds10

About 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

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 (PubChem CID 101289731) has the molecular formula C38H58N8O9 and a molecular weight of 770.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID101289731
Molecular FormulaC38H58N8O9
Molecular Weight770.93 g/mol
Exact Mass770.43
IUPAC Name2-[(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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C38H58N8O9/c1-20(2)15-24-32(49)44-28(19-47)35(52)41-25(17-23-11-8-7-9-12-23)33(50)43-27(16-21(3)4)38(55)46-14-10-13-29(46)36(53)45-31(22(5)6)37(54)42-26(18-30(39)48)34(51)40-24/h7-9,11-12,20-22,24-29,31,47H,10,13-19H2,1-6H3,(H2,39,48)(H,40,51)(H,41,52)(H,42,54)(H,43,50)(H,44,49)(H,45,53)/t24-,25-,26-,27-,28-,29-,31-/m0/s1
InChIKeyZMEFLPQESSYXEE-IRQHXVELSA-N
XLogP-1.24
TPSA258.23 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.93
LogP ≤ 5-1.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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2-[27-benzyl-12-butan-2-yl-21-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-2,5,11,14,20,23,26,29-octaoxo-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontan-24-yl]acetamide
CID 72964787
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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
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(3R,6S,9S,12S,15R,18S,24R,27S,30S,33S,36R,39S)-15,36-bis(4-aminobutyl)-9,30-bis(3-aminopropyl)-3,24-dibenzyl-6,27-bis(2-methylpropyl)-12,33-di(propan-2-yl)-1,4,7,10,13,16,22,25,28,31,34,37-dodecazatricyclo[37.3.0.018,22]dotetracontane-2,5,8,11,14,17,23,26,29,32,35,38-dodecone;tetrahydrobromide
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21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
CID 74959286
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3-[(3S,6S,9S,12S,15S,18S,21S,24S)-12,15-dibenzyl-6-[(2S)-butan-2-yl]-18-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]propanamide
CID 71579954
(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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O.
What is the InChIKey of 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?
The InChIKey is ZMEFLPQESSYXEE-IRQHXVELSA-N. The full InChI is InChI=1S/C38H58N8O9/c1-20(2)15-24-32(49)44-28(19-47)35(52)41-25(17-23-11-8-7-9-12-23)33(50)43-27(16-21(3)4)38(55)46-14-10-13-29(46)36(53)45-31(22(5)6)37(54)42-26(18-30(39)48)34(51)40-24/h7-9,11-12,20-22,24-29,31,47H,10,13-19H2,1-6H3,(H2,39,48)(H,40,51)(H,41,52)(H,42,54)(H,43,50)(H,44,49)(H,45,53)/t24-,25-,26-,27-,28-,29-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 770.93 g/mol, XLogP of -1.24, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101289731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).