15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid

C54H80N12O21 — CID 74429457

IUPAC15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid
SMILESCCC(C)C1NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(N)CCC(=O)NCCCCC(C(=O)O)NC1=O
InChIInChI=1S/C54H80N12O21/c1-5-26(3)43-51(83)59-31(54(86)87)10-7-8-18-56-38(69)17-16-30(55)45(77)63-36(25-67)49(81)65-44(27(4)6-2)52(84)61-32(20-28-12-14-29(68)15-13-28)46(78)62-35(23-42(75)76)53(85)66-19-9-11-37(66)50(82)57-24-39(70)58-33(21-40(71)72)47(79)60-34(22-41(73)74)48(80)64-43/h12-15,26-27,30-37,43-44,67-68H,5-11,16-25,55H2,1-4H3,(H,56,69)(H,57,82)(H,58,70)(H,59,83)(H,60,79)(H,61,84)(H,62,78)(H,63,77)(H,64,80)(H,65,81)(H,71,72)(H,73,74)(H,75,76)(H,86,87)
InChIKeyQVRGILAZQGYCSV-UHFFFAOYSA-N
MW1233.30 g/mol
LogP-5.08
Rot. Bonds14

About 15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid

15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid (PubChem CID 74429457) has the molecular formula C54H80N12O21 and a molecular weight of 1233.30 g/mol. Its IUPAC name is 15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid.

Molecular Properties

Compound Name15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid
PubChem CID74429457
Molecular FormulaC54H80N12O21
Molecular Weight1233.30 g/mol
Exact Mass1232.56
IUPAC Name15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid
SMILESCCC(C)C1NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(N)CCC(=O)NCCCCC(C(=O)O)NC1=O
InChIInChI=1S/C54H80N12O21/c1-5-26(3)43-51(83)59-31(54(86)87)10-7-8-18-56-38(69)17-16-30(55)45(77)63-36(25-67)49(81)65-44(27(4)6-2)52(84)61-32(20-28-12-14-29(68)15-13-28)46(78)62-35(23-42(75)76)53(85)66-19-9-11-37(66)50(82)57-24-39(70)58-33(21-40(71)72)47(79)60-34(22-41(73)74)48(80)64-43/h12-15,26-27,30-37,43-44,67-68H,5-11,16-25,55H2,1-4H3,(H,56,69)(H,57,82)(H,58,70)(H,59,83)(H,60,79)(H,61,84)(H,62,78)(H,63,77)(H,64,80)(H,65,81)(H,71,72)(H,73,74)(H,75,76)(H,86,87)
InChIKeyQVRGILAZQGYCSV-UHFFFAOYSA-N
XLogP-5.08
TPSA526.99 Ų
H-Bond Donors17
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.30
LogP ≤ 5-5.08
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1018

Analyze 15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid with MolForge

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Related Compounds

2-[(3S,6S,9S,15S,18S,24S)-15-[(2S)-butan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetic acid
CID 44606135
(3S,6S,9R,12S,15S,20R,23S,26R,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid
CID 25208579
(3S,6S,9S,12S,15R,20R,23R,26S,29S,32S,38S)-15-amino-23-(4-aminobutyl)-9,26-bis[(2S)-butan-2-yl]-3,29,32-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-16,16-dimethyl-2,5,8,11,14,22,25,28,31,34,37-undecaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33,36-undecazabicyclo[36.3.0]hentetracontane-20-carboxylic acid
CID 44571077
(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-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(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-28-yl]acetic acid
CID 155558529
(6S,12S,15R,18S,21S)-12,18-bis[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 163105268
3-[(3S,9S,12S,21S,24S)-18-[(2R)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-21-yl]propanoic acid
CID 163046833
(3S,6S,9S,12S,15S,18S,27S)-12-(hydroxymethyl)-3,6,9-tris[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
CID 15427683
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
(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
18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
CID 163107808
(1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone
CID 177415869

Frequently Asked Questions

What is the IUPAC name of 15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid?
The IUPAC name of 15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid (CID 74429457) is 15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid.
What is the SMILES notation for 15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid?
The canonical SMILES for 15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid is CCC(C)C1NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(N)CCC(=O)NCCCCC(C(=O)O)NC1=O.
What is the InChIKey of 15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid?
The InChIKey is QVRGILAZQGYCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H80N12O21/c1-5-26(3)43-51(83)59-31(54(86)87)10-7-8-18-56-38(69)17-16-30(55)45(77)63-36(25-67)49(81)65-44(27(4)6-2)52(84)61-32(20-28-12-14-29(68)15-13-28)46(78)62-35(23-42(75)76)53(85)66-19-9-11-37(66)50(82)57-24-39(70)58-33(21-40(71)72)47(79)60-34(22-41(73)74)48(80)64-43/h12-15,26-27,30-37,43-44,67-68H,5-11,16-25,55H2,1-4H3,(H,56,69)(H,57,82)(H,58,70)(H,59,83)(H,60,79)(H,61,84)(H,62,78)(H,63,77)(H,64,80)(H,65,81)(H,71,72)(H,73,74)(H,75,76)(H,86,87).
What are the key properties of 15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid?
15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid has a molecular weight of 1233.30 g/mol, XLogP of -5.08, 14 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-9,27-di(butan-2-yl)-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid is sourced from PubChem (CID 74429457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).