2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide

C51H67N13O12 — CID 162964167

IUPAC2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide
SMILESCC(C)C1NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)NC1=O
InChIInChI=1S/C51H67N13O12/c1-27(2)41-48(73)59-35(24-40(53)67)45(70)60-36(21-30-14-8-5-9-15-30)50(75)64-19-11-17-38(64)51(76)63-18-10-16-37(63)47(72)62-42(28(3)65)49(74)58-32(20-29-12-6-4-7-13-29)43(68)57-34(23-39(52)66)44(69)56-33(46(71)61-41)22-31-25-54-26-55-31/h4-9,12-15,25-28,32-38,41-42,65H,10-11,16-24H2,1-3H3,(H2,52,66)(H2,53,67)(H,54,55)(H,56,69)(H,57,68)(H,58,74)(H,59,73)(H,60,70)(H,61,71)(H,62,72)
InChIKeyPOVFXEIWKRHEKP-UHFFFAOYSA-N
MW1054.18 g/mol
LogP-3.39
Rot. Bonds12

About 2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide

2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide (PubChem CID 162964167) has the molecular formula C51H67N13O12 and a molecular weight of 1054.18 g/mol. Its IUPAC name is 2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide.

Molecular Properties

Compound Name2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide
PubChem CID162964167
Molecular FormulaC51H67N13O12
Molecular Weight1054.18 g/mol
Exact Mass1053.50
IUPAC Name2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide
SMILESCC(C)C1NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)NC1=O
InChIInChI=1S/C51H67N13O12/c1-27(2)41-48(73)59-35(24-40(53)67)45(70)60-36(21-30-14-8-5-9-15-30)50(75)64-19-11-17-38(64)51(76)63-18-10-16-37(63)47(72)62-42(28(3)65)49(74)58-32(20-29-12-6-4-7-13-29)43(68)57-34(23-39(52)66)44(69)56-33(46(71)61-41)22-31-25-54-26-55-31/h4-9,12-15,25-28,32-38,41-42,65H,10-11,16-24H2,1-3H3,(H2,52,66)(H2,53,67)(H,54,55)(H,56,69)(H,57,68)(H,58,74)(H,59,73)(H,60,70)(H,61,71)(H,62,72)
InChIKeyPOVFXEIWKRHEKP-UHFFFAOYSA-N
XLogP-3.39
TPSA379.41 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.18
LogP ≤ 5-3.39
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Analyze 2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide with MolForge

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Related Compounds

2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide
CID 25093566
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
3-[(3S,6R,9R,12S,15S,18S)-12-benzyl-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-6,9-bis(sulfanylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]propanamide
CID 101079896
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
3-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-36-(2-amino-2-oxoethyl)-42,45-dibenzyl-33-[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-3-carbamoyl-39-(2-carboxyethyl)-15,27-bis[(1R)-1-hydroxyethyl]-48-(1H-imidazol-5-ylmethyl)-2,5,8,14,17,20,26,29,32,35,38,41,44,47,50,53,56-heptadecaoxo-30,51,54-tri(propan-2-yl)-1,4,7,13,16,19,25,28,31,34,37,40,43,46,49,52,55-heptadecazatetracyclo[55.3.0.09,13.021,25]hexacontan-6-yl]propanoic acid
CID 44568745
2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide
CID 21456406
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
CID 10190174
2-[2,8,11,14,17,20,23-heptaoxo-21-phenyl-12,15,18-tri(propan-2-yl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-9-yl]acetamide
CID 10417548
(3S,6R,9S,15R,18S,21R)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-18-(1H-imidazol-5-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
CID 10395390
(3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone
CID 162853382
(1R,8S,11R,17S,20R,23S)-23-[(2R)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(naphthalen-2-ylmethyl)-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
CID 56661306
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404

Frequently Asked Questions

What is the IUPAC name of 2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide?
The IUPAC name of 2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide (CID 162964167) is 2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide.
What is the SMILES notation for 2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide?
The canonical SMILES for 2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide is CC(C)C1NC(=O)C(Cc2cnc[nH]2)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)NC1=O.
What is the InChIKey of 2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide?
The InChIKey is POVFXEIWKRHEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H67N13O12/c1-27(2)41-48(73)59-35(24-40(53)67)45(70)60-36(21-30-14-8-5-9-15-30)50(75)64-19-11-17-38(64)51(76)63-18-10-16-37(63)47(72)62-42(28(3)65)49(74)58-32(20-29-12-6-4-7-13-29)43(68)57-34(23-39(52)66)44(69)56-33(46(71)61-41)22-31-25-54-26-55-31/h4-9,12-15,25-28,32-38,41-42,65H,10-11,16-24H2,1-3H3,(H2,52,66)(H2,53,67)(H,54,55)(H,56,69)(H,57,68)(H,58,74)(H,59,73)(H,60,70)(H,61,71)(H,62,72).
What are the key properties of 2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide?
2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide has a molecular weight of 1054.18 g/mol, XLogP of -3.39, 12 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-(1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide is sourced from PubChem (CID 162964167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).