3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone

C49H73N9O8 — CID 75149070

IUPAC3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone
SMILESCCC(C)C1NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2CCCN2C(=O)C(C(C)CC)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C49H73N9O8/c1-9-29(7)40-48(65)58-23-15-20-38(58)46(63)55-41(30(8)10-2)49(66)57-22-14-19-37(57)45(62)52-35(25-31-26-50-33-17-12-11-16-32(31)33)43(60)53-39(28(5)6)47(64)56-21-13-18-36(56)44(61)51-34(24-27(3)4)42(59)54-40/h11-12,16-17,26-30,34-41,50H,9-10,13-15,18-25H2,1-8H3,(H,51,61)(H,52,62)(H,53,60)(H,54,59)(H,55,63)
InChIKeyMZDYKBQADUUMIO-UHFFFAOYSA-N
MW916.18 g/mol
LogP2.92
Rot. Bonds9

About 3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone

3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone (PubChem CID 75149070) has the molecular formula C49H73N9O8 and a molecular weight of 916.18 g/mol. Its IUPAC name is 3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone.

Molecular Properties

Compound Name3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone
PubChem CID75149070
Molecular FormulaC49H73N9O8
Molecular Weight916.18 g/mol
Exact Mass915.56
IUPAC Name3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone
SMILESCCC(C)C1NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2CCCN2C(=O)C(C(C)CC)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C49H73N9O8/c1-9-29(7)40-48(65)58-23-15-20-38(58)46(63)55-41(30(8)10-2)49(66)57-22-14-19-37(57)45(62)52-35(25-31-26-50-33-17-12-11-16-32(31)33)43(60)53-39(28(5)6)47(64)56-21-13-18-36(56)44(61)51-34(24-27(3)4)42(59)54-40/h11-12,16-17,26-30,34-41,50H,9-10,13-15,18-25H2,1-8H3,(H,51,61)(H,52,62)(H,53,60)(H,54,59)(H,55,63)
InChIKeyMZDYKBQADUUMIO-UHFFFAOYSA-N
XLogP2.92
TPSA222.22 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.18
LogP ≤ 52.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone with MolForge

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Related Compounds

(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
2-[(3R,6R,9S,12R,15S)-9-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
CID 10651376
(3S,6S,12S,15S,18S)-12-butan-2-yl-15-(2-methylpropyl)-3-propan-2-yl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 14160067
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 10724885
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
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,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-6-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-9-[2-[(S)-methylsulfinyl]ethyl]-3-[2-[(R)-methylsulfinyl]ethyl]-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 154497814
(3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
CID 102056872
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
(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
(3S,9S,12S,15S,18S,21S,24S,27R,30S)-24-benzyl-15,18-bis[(2S)-butan-2-yl]-27-[(4-hydroxyphenyl)methyl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
CID 10748616

Frequently Asked Questions

What is the IUPAC name of 3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone?
The IUPAC name of 3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone (CID 75149070) is 3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone.
What is the SMILES notation for 3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone?
The canonical SMILES for 3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone is CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2CCCN2C(=O)C(C(C)CC)NC(=O)C2CCCN2C1=O.
What is the InChIKey of 3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone?
The InChIKey is MZDYKBQADUUMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H73N9O8/c1-9-29(7)40-48(65)58-23-15-20-38(58)46(63)55-41(30(8)10-2)49(66)57-22-14-19-37(57)45(62)52-35(25-31-26-50-33-17-12-11-16-32(31)33)43(60)53-39(28(5)6)47(64)56-21-13-18-36(56)44(61)51-34(24-27(3)4)42(59)54-40/h11-12,16-17,26-30,34-41,50H,9-10,13-15,18-25H2,1-8H3,(H,51,61)(H,52,62)(H,53,60)(H,54,59)(H,55,63).
What are the key properties of 3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone?
3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone has a molecular weight of 916.18 g/mol, XLogP of 2.92, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone is sourced from PubChem (CID 75149070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).