3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide

C41H52N8O7S — CID 118718517

IUPAC3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide
SMILESCSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(N)=O)NC1=O)C2=O
InChIInChI=1S/C41H52N8O7S/c1-24(2)20-34-39(54)45-30(17-19-57-4)37(52)44-29(14-15-35(42)50)36(51)47-32(22-26-23-43-28-13-9-8-12-27(26)28)40(55)48(3)33(21-25-10-6-5-7-11-25)38(53)46-31-16-18-49(34)41(31)56/h5-13,16,18,23-24,29-34,43H,14-15,17,19-22H2,1-4H3,(H2,42,50)(H,44,52)(H,45,54)(H,46,53)(H,47,51)/t29-,30-,31+,32+,33-,34-/m0/s1
InChIKeyBSLJSMNNFQAERZ-XQBMAHTHSA-N
MW800.98 g/mol
LogP1.52
Rot. Bonds12

About 3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide

3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide (PubChem CID 118718517) has the molecular formula C41H52N8O7S and a molecular weight of 800.98 g/mol. Its IUPAC name is 3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide.

Molecular Properties

Compound Name3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide
PubChem CID118718517
Molecular FormulaC41H52N8O7S
Molecular Weight800.98 g/mol
Exact Mass800.37
IUPAC Name3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide
SMILESCSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(N)=O)NC1=O)C2=O
InChIInChI=1S/C41H52N8O7S/c1-24(2)20-34-39(54)45-30(17-19-57-4)37(52)44-29(14-15-35(42)50)36(51)47-32(22-26-23-43-28-13-9-8-12-27(26)28)40(55)48(3)33(21-25-10-6-5-7-11-25)38(53)46-31-16-18-49(34)41(31)56/h5-13,16,18,23-24,29-34,43H,14-15,17,19-22H2,1-4H3,(H2,42,50)(H,44,52)(H,45,54)(H,46,53)(H,47,51)/t29-,30-,31+,32+,33-,34-/m0/s1
InChIKeyBSLJSMNNFQAERZ-XQBMAHTHSA-N
XLogP1.52
TPSA215.90 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.98
LogP ≤ 51.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide with MolForge

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Related Compounds

(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-18-benzyl-6-[(1R)-1-hydroxyethyl]-12,15-bis(1H-indol-3-ylmethyl)-1-methyl-3-(2-methylsulfanylethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 11962273
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
2-[3-[(2S,5S,8S,11S,14R,17S)-11-[(4-hydroxyphenyl)methyl]-5,8,14-tris(1H-indol-3-ylmethyl)-7-methyl-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine
CID 131715106
3-[21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24-dibenzyl-15-(1H-indol-3-ylmethyl)-6,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
CID 85255232
(3S,6R,9S,12R,15S,18R,21S,24R)-1,13-bis(2-aminoethyl)-3,9,15,21-tetrakis(1H-indol-3-ylmethyl)-6,12,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 177390864
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
(3S,6S,9S,12S,15S,18S)-3,6,12-tris(4-aminobutyl)-9-benzyl-15,18-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 656996
(3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 10463864
3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-5,8,14,17,29-pentakis(4-aminobutyl)-20-benzyl-11,23,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide
CID 23652500
3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide
CID 23652653
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973
(3S,6S,9S,12S,15S,17R,21S,24S,27S,33R,36S,39S,42S,45S,47R)-N,12-bis(2-amino-2-oxoethyl)-6,24,27-tribenzyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-21-(2-methylsulfanylethyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontane-33-carboxamide
CID 130415770

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide?
The IUPAC name of 3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide (CID 118718517) is 3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide.
What is the SMILES notation for 3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide?
The canonical SMILES for 3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide is CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(N)=O)NC1=O)C2=O.
What is the InChIKey of 3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide?
The InChIKey is BSLJSMNNFQAERZ-XQBMAHTHSA-N. The full InChI is InChI=1S/C41H52N8O7S/c1-24(2)20-34-39(54)45-30(17-19-57-4)37(52)44-29(14-15-35(42)50)36(51)47-32(22-26-23-43-28-13-9-8-12-27(26)28)40(55)48(3)33(21-25-10-6-5-7-11-25)38(53)46-31-16-18-49(34)41(31)56/h5-13,16,18,23-24,29-34,43H,14-15,17,19-22H2,1-4H3,(H2,42,50)(H,44,52)(H,45,54)(H,46,53)(H,47,51)/t29-,30-,31+,32+,33-,34-/m0/s1.
What are the key properties of 3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide?
3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide has a molecular weight of 800.98 g/mol, XLogP of 1.52, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S,8S,11R,14S,17R)-14-benzyl-11-(1H-indol-3-ylmethyl)-13-methyl-2-(2-methylpropyl)-5-(2-methylsulfanylethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazabicyclo[15.2.1]icos-18-en-8-yl]propanamide is sourced from PubChem (CID 118718517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).