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

C65H90N14O12 — CID 85255232

IUPAC3-[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
SMILESCC(C)CC1NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O
InChIInChI=1S/C65H90N14O12/c1-36(2)29-46-59(85)77-51(32-40-19-11-8-12-20-40)65(91)79-28-16-24-52(79)63(89)76-47(30-37(3)4)58(84)73-48(31-39-17-9-7-10-18-39)60(86)75-50(34-54(68)81)61(87)70-45(25-26-53(67)80)57(83)74-49(33-41-35-69-43-22-14-13-21-42(41)43)62(88)78-55(38(5)6)64(90)71-44(23-15-27-66)56(82)72-46/h7-14,17-22,35-38,44-52,55,69H,15-16,23-34,66H2,1-6H3,(H2,67,80)(H2,68,81)(H,70,87)(H,71,90)(H,72,82)(H,73,84)(H,74,83)(H,75,86)(H,76,89)(H,77,85)(H,78,88)
InChIKeyXXRDLHONNPJJFW-UHFFFAOYSA-N
MW1259.52 g/mol
LogP0.19
Rot. Bonds19

About 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

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 (PubChem CID 85255232) has the molecular formula C65H90N14O12 and a molecular weight of 1259.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID85255232
Molecular FormulaC65H90N14O12
Molecular Weight1259.52 g/mol
Exact Mass1258.69
IUPAC Name3-[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
SMILESCC(C)CC1NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O
InChIInChI=1S/C65H90N14O12/c1-36(2)29-46-59(85)77-51(32-40-19-11-8-12-20-40)65(91)79-28-16-24-52(79)63(89)76-47(30-37(3)4)58(84)73-48(31-39-17-9-7-10-18-39)60(86)75-50(34-54(68)81)61(87)70-45(25-26-53(67)80)57(83)74-49(33-41-35-69-43-22-14-13-21-42(41)43)62(88)78-55(38(5)6)64(90)71-44(23-15-27-66)56(82)72-46/h7-14,17-22,35-38,44-52,55,69H,15-16,23-34,66H2,1-6H3,(H2,67,80)(H2,68,81)(H,70,87)(H,71,90)(H,72,82)(H,73,84)(H,74,83)(H,75,86)(H,76,89)(H,77,85)(H,78,88)
InChIKeyXXRDLHONNPJJFW-UHFFFAOYSA-N
XLogP0.19
TPSA410.20 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.52
LogP ≤ 50.19
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

(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
5-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-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]pentanoic acid
CID 10746849
(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
18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 78408128
(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
CID 24778405
(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-methyl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 57339805
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
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
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-27-(3-aminopropyl)-3,21-dibenzyl-9,10-dimethyl-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 72700968
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30,33-pentakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-36-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-27-yl]propyl]guanidine
CID 45104242

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC1NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O.
What is the InChIKey of 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?
The InChIKey is XXRDLHONNPJJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H90N14O12/c1-36(2)29-46-59(85)77-51(32-40-19-11-8-12-20-40)65(91)79-28-16-24-52(79)63(89)76-47(30-37(3)4)58(84)73-48(31-39-17-9-7-10-18-39)60(86)75-50(34-54(68)81)61(87)70-45(25-26-53(67)80)57(83)74-49(33-41-35-69-43-22-14-13-21-42(41)43)62(88)78-55(38(5)6)64(90)71-44(23-15-27-66)56(82)72-46/h7-14,17-22,35-38,44-52,55,69H,15-16,23-34,66H2,1-6H3,(H2,67,80)(H2,68,81)(H,70,87)(H,71,90)(H,72,82)(H,73,84)(H,74,83)(H,75,86)(H,76,89)(H,77,85)(H,78,88).
What are the key properties of 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?
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 has a molecular weight of 1259.52 g/mol, XLogP of 0.19, 19 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 85255232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).