3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-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]propanamide

C54H64N10O12 — CID 166629822

IUPAC3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-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]propanamide
SMILESC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C54H64N10O12/c1-32-47(69)59-40(27-34-14-7-3-8-15-34)51(73)63-43(31-65)52(74)61-41(28-36-19-21-37(66)22-20-36)50(72)62-42(29-35-16-9-4-10-17-35)54(76)64-25-11-18-44(64)53(75)56-30-46(68)58-38(23-24-45(55)67)48(70)60-39(49(71)57-32)26-33-12-5-2-6-13-33/h2-10,12-17,19-22,32,38-44,65-66H,11,18,23-31H2,1H3,(H2,55,67)(H,56,75)(H,57,71)(H,58,68)(H,59,69)(H,60,70)(H,61,74)(H,62,72)(H,63,73)/t32-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKeyPUYCDWQGPHTQSF-NBBYSTNSSA-N
MW1045.16 g/mol
LogP-1.55
Rot. Bonds12

About 3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-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]propanamide

3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-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]propanamide (PubChem CID 166629822) has the molecular formula C54H64N10O12 and a molecular weight of 1045.16 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-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]propanamide.

Molecular Properties

Compound Name3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-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]propanamide
PubChem CID166629822
Molecular FormulaC54H64N10O12
Molecular Weight1045.16 g/mol
Exact Mass1044.47
IUPAC Name3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-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]propanamide
SMILESC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C54H64N10O12/c1-32-47(69)59-40(27-34-14-7-3-8-15-34)51(73)63-43(31-65)52(74)61-41(28-36-19-21-37(66)22-20-36)50(72)62-42(29-35-16-9-4-10-17-35)54(76)64-25-11-18-44(64)53(75)56-30-46(68)58-38(23-24-45(55)67)48(70)60-39(49(71)57-32)26-33-12-5-2-6-13-33/h2-10,12-17,19-22,32,38-44,65-66H,11,18,23-31H2,1H3,(H2,55,67)(H,56,75)(H,57,71)(H,58,68)(H,59,69)(H,60,70)(H,61,74)(H,62,72)(H,63,73)/t32-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKeyPUYCDWQGPHTQSF-NBBYSTNSSA-N
XLogP-1.55
TPSA336.66 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.16
LogP ≤ 5-1.55
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Analyze 3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-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]propanamide with MolForge

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Related Compounds

(3S,6R,9S,12S,15S,21S)-3,9-dibenzyl-12-(hydroxymethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 163101415
3-[(3S,6S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-12-methyl-3-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]propanoic acid
CID 134826276
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
3-[15,36-bis(1-hydroxyethyl)-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide
CID 10034408
3-[(3S,6S,9S,12S,15S,18S,21S)-18-benzyl-3-[(2S)-butan-2-yl]-12-(hydroxymethyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide
CID 101115658
(3S,6S,9S,12S,18S)-3-benzyl-12-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 11239323
2-[(2S,5S,8S,14S,17S,20S)-8,20-bis(2-amino-2-oxoethyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-methyl-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetamide
CID 102453945
3-[(3R,9S,12S,15R,18S,21S,24S,27S,33R,36S,39S,42S,45S,48S,51S,57R,60S,63R,66S,69S,72S,75S,78R,81S,84S,87S,90S,93S,96S)-66,72,84-tris(4-aminobutyl)-87-(2-amino-2-oxoethyl)-21-benzyl-24,93-bis[(2S)-butan-2-yl]-36,42-bis[(1S)-1-hydroxyethyl]-12,60,69,90-tetrakis(hydroxymethyl)-81-[(4-hydroxyphenyl)methyl]-45-methyl-48,51-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95-hentriacontaoxo-18,39,75-tri(propan-2-yl)-3,15,33,57,63,78-hexakis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94-hentriacontazatricyclo[94.3.0.027,31]nonanonacontan-9-yl]propanoic acid
CID 44559665
(3S,6S,12S,15S,18S,24S)-12,15,18-tris[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
CID 10724206
3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-28-(3-amino-3-oxopropyl)-49-benzyl-34-(3-carbamimidamidopropyl)-19-(2-carboxyethyl)-40-(carboxymethyl)-22-(hydroxymethyl)-25-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-4-yl]propanoic acid
CID 155526246
(3S,6R,12R,15R,18R)-3,12-dibenzyl-15-methyl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 162933338
(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853681

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-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]propanamide?
The IUPAC name of 3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-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]propanamide (CID 166629822) is 3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-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]propanamide.
What is the SMILES notation for 3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-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]propanamide?
The canonical SMILES for 3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-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]propanamide is C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of 3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-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]propanamide?
The InChIKey is PUYCDWQGPHTQSF-NBBYSTNSSA-N. The full InChI is InChI=1S/C54H64N10O12/c1-32-47(69)59-40(27-34-14-7-3-8-15-34)51(73)63-43(31-65)52(74)61-41(28-36-19-21-37(66)22-20-36)50(72)62-42(29-35-16-9-4-10-17-35)54(76)64-25-11-18-44(64)53(75)56-30-46(68)58-38(23-24-45(55)67)48(70)60-39(49(71)57-32)26-33-12-5-2-6-13-33/h2-10,12-17,19-22,32,38-44,65-66H,11,18,23-31H2,1H3,(H2,55,67)(H,56,75)(H,57,71)(H,58,68)(H,59,69)(H,60,70)(H,61,74)(H,62,72)(H,63,73)/t32-,38-,39-,40-,41-,42-,43-,44-/m0/s1.
What are the key properties of 3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-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]propanamide?
3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-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]propanamide has a molecular weight of 1045.16 g/mol, XLogP of -1.55, 12 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-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]propanamide is sourced from PubChem (CID 166629822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).