3-[(3S,6S,9R,15S,21S,24R,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid

C57H88N10O14 — CID 162998358

IUPAC3-[(3S,6S,9R,15S,21S,24R,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCCN2C1=O
InChIInChI=1S/C57H88N10O14/c1-12-34(7)46-55(78)67-28-18-17-22-40(67)51(74)61-45(32(3)4)54(77)64(10)41(25-27-44(70)71)57(80)81-48(35(8)13-2)52(75)60-37(30-36-20-15-14-16-21-36)53(76)66-29-19-23-39(66)49(72)59-31-43(69)65(11)47(33(5)6)56(79)63(9)38(50(73)62-46)24-26-42(58)68/h14-16,20-21,32-35,37-41,45-48H,12-13,17-19,22-31H2,1-11H3,(H2,58,68)(H,59,72)(H,60,75)(H,61,74)(H,62,73)(H,70,71)/t34-,35-,37-,38-,39-,40-,41-,45-,46-,47+,48+/m0/s1
InChIKeyDJDJISZVDIETFI-XMNCBKKMSA-N
MW1137.39 g/mol
LogP1.11
Rot. Bonds14

About 3-[(3S,6S,9R,15S,21S,24R,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid

3-[(3S,6S,9R,15S,21S,24R,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid (PubChem CID 162998358) has the molecular formula C57H88N10O14 and a molecular weight of 1137.39 g/mol. Its IUPAC name is 3-[(3S,6S,9R,15S,21S,24R,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,6S,9R,15S,21S,24R,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid
PubChem CID162998358
Molecular FormulaC57H88N10O14
Molecular Weight1137.39 g/mol
Exact Mass1136.65
IUPAC Name3-[(3S,6S,9R,15S,21S,24R,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCCN2C1=O
InChIInChI=1S/C57H88N10O14/c1-12-34(7)46-55(78)67-28-18-17-22-40(67)51(74)61-45(32(3)4)54(77)64(10)41(25-27-44(70)71)57(80)81-48(35(8)13-2)52(75)60-37(30-36-20-15-14-16-21-36)53(76)66-29-19-23-39(66)49(72)59-31-43(69)65(11)47(33(5)6)56(79)63(9)38(50(73)62-46)24-26-42(58)68/h14-16,20-21,32-35,37-41,45-48H,12-13,17-19,22-31H2,1-11H3,(H2,58,68)(H,59,72)(H,60,75)(H,61,74)(H,62,73)(H,70,71)/t34-,35-,37-,38-,39-,40-,41-,45-,46-,47+,48+/m0/s1
InChIKeyDJDJISZVDIETFI-XMNCBKKMSA-N
XLogP1.11
TPSA324.64 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.39
LogP ≤ 51.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 3-[(3S,6S,9R,15S,21S,24R,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid with MolForge

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Related Compounds

3-[(3S,6R,9S,15S,21S,24S,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2R)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid
CID 162998360
2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,19,22,28-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
CID 163052571
(3S,6S,9S,12R,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
CID 56661872
2-[(3R,6S,9S,15S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
CID 86583345
2-[(3S,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
CID 10057056
3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
CID 85150641
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
(6S,9S,13S,22S)-6-benzyl-3,19-bis[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-9-propan-2-yl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
CID 51360492
(3S,6S,9S,13S,19S)-6-benzyl-3,19-bis[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-9-propan-2-yl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
CID 3012490
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6-[[4-(carboxymethoxy)phenyl]methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
CID 56678340
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-butan-2-yl]-6-[[4-(carboxymethoxy)phenyl]methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
CID 10057112
(3R,6R,9S,12S,15R,18R,21R,24R,27S)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21,24-tri(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
CID 163055795

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9R,15S,21S,24R,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid?
The IUPAC name of 3-[(3S,6S,9R,15S,21S,24R,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid (CID 162998358) is 3-[(3S,6S,9R,15S,21S,24R,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,6S,9R,15S,21S,24R,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid?
The canonical SMILES for 3-[(3S,6S,9R,15S,21S,24R,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCCN2C1=O.
What is the InChIKey of 3-[(3S,6S,9R,15S,21S,24R,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid?
The InChIKey is DJDJISZVDIETFI-XMNCBKKMSA-N. The full InChI is InChI=1S/C57H88N10O14/c1-12-34(7)46-55(78)67-28-18-17-22-40(67)51(74)61-45(32(3)4)54(77)64(10)41(25-27-44(70)71)57(80)81-48(35(8)13-2)52(75)60-37(30-36-20-15-14-16-21-36)53(76)66-29-19-23-39(66)49(72)59-31-43(69)65(11)47(33(5)6)56(79)63(9)38(50(73)62-46)24-26-42(58)68/h14-16,20-21,32-35,37-41,45-48H,12-13,17-19,22-31H2,1-11H3,(H2,58,68)(H,59,72)(H,60,75)(H,61,74)(H,62,73)(H,70,71)/t34-,35-,37-,38-,39-,40-,41-,45-,46-,47+,48+/m0/s1.
What are the key properties of 3-[(3S,6S,9R,15S,21S,24R,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid?
3-[(3S,6S,9R,15S,21S,24R,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid has a molecular weight of 1137.39 g/mol, XLogP of 1.11, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,6S,9R,15S,21S,24R,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2S)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid is sourced from PubChem (CID 162998358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).