tert-butyl (14S)-14-amino-2-[(4-hydroxyphenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate

C24H36N4O6 — CID 177396254

IUPACtert-butyl (14S)-14-amino-2-[(4-hydroxyphenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCNC(=O)CC[C@H](N)C(=O)NC(Cc2ccc(O)cc2)C(=O)N1
InChIInChI=1S/C24H36N4O6/c1-24(2,3)34-23(33)18-6-4-5-13-26-20(30)12-11-17(25)21(31)28-19(22(32)27-18)14-15-7-9-16(29)10-8-15/h7-10,17-19,29H,4-6,11-14,25H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/t17-,18?,19?/m0/s1
InChIKeyFJRKJUXCZZROKG-VIQWUECVSA-N
MW476.57 g/mol
LogP0.65
Rot. Bonds3

About tert-butyl (14S)-14-amino-2-[(4-hydroxyphenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate

tert-butyl (14S)-14-amino-2-[(4-hydroxyphenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate (PubChem CID 177396254) has the molecular formula C24H36N4O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is tert-butyl (14S)-14-amino-2-[(4-hydroxyphenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (14S)-14-amino-2-[(4-hydroxyphenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate
PubChem CID177396254
Molecular FormulaC24H36N4O6
Molecular Weight476.57 g/mol
Exact Mass476.26
IUPAC Nametert-butyl (14S)-14-amino-2-[(4-hydroxyphenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCNC(=O)CC[C@H](N)C(=O)NC(Cc2ccc(O)cc2)C(=O)N1
InChIInChI=1S/C24H36N4O6/c1-24(2,3)34-23(33)18-6-4-5-13-26-20(30)12-11-17(25)21(31)28-19(22(32)27-18)14-15-7-9-16(29)10-8-15/h7-10,17-19,29H,4-6,11-14,25H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/t17-,18?,19?/m0/s1
InChIKeyFJRKJUXCZZROKG-VIQWUECVSA-N
XLogP0.65
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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
tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate
CID 10842848
tert-butyl 10-(1,3-dioxoisoindol-2-yl)-7,11-dioxo-1,6-diazacycloundecane-2-carboxylate
CID 123371593
tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 14504091
(3R,6R)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 59269972
methyl (2R,9S,12S)-12-amino-2-benzyl-3,11,18-trioxo-1,4,10,17,23,24-hexazabicyclo[19.3.0]tetracosa-21,23-diene-9-carboxylate
CID 162409447
(2S,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-benzyl-3,8,14-trioxo-1,4,9-triazacyclotetradecane-5-carboxamide
CID 15088037
(2S)-2-[[(2S)-2-[[(2S,5S,8S,16S)-16-amino-2,5-bis(4-aminobutyl)-3,6,11,17-tetraoxo-1,4,7,12-tetrazacycloheptadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 167087825
trans-tert-butyl (2S,5S)-3,16-dioxo-2-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]-1,4-diazacyclohexadecane-5-carboxylate
CID 138550554
(2S)-2-[[(2S)-2-[[(2S,5S,8S,17S)-17-amino-2,5-bis(4-aminobutyl)-3,11,18-trioxo-1,4,7,12-tetrazacyclooctadecane-8-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 167088022
2-[(3S,6S,9S,15S,18S,21S)-3,15-bis(2-amino-2-oxoethyl)-6,21-bis(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]acetamide
CID 71714250
(3R,6S)-3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
CID 15024343

Frequently Asked Questions

What is the IUPAC name of tert-butyl (14S)-14-amino-2-[(4-hydroxyphenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate?
The IUPAC name of tert-butyl (14S)-14-amino-2-[(4-hydroxyphenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate (CID 177396254) is tert-butyl (14S)-14-amino-2-[(4-hydroxyphenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate.
What is the SMILES notation for tert-butyl (14S)-14-amino-2-[(4-hydroxyphenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate?
The canonical SMILES for tert-butyl (14S)-14-amino-2-[(4-hydroxyphenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate is CC(C)(C)OC(=O)C1CCCCNC(=O)CC[C@H](N)C(=O)NC(Cc2ccc(O)cc2)C(=O)N1.
What is the InChIKey of tert-butyl (14S)-14-amino-2-[(4-hydroxyphenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate?
The InChIKey is FJRKJUXCZZROKG-VIQWUECVSA-N. The full InChI is InChI=1S/C24H36N4O6/c1-24(2,3)34-23(33)18-6-4-5-13-26-20(30)12-11-17(25)21(31)28-19(22(32)27-18)14-15-7-9-16(29)10-8-15/h7-10,17-19,29H,4-6,11-14,25H2,1-3H3,(H,26,30)(H,27,32)(H,28,31)/t17-,18?,19?/m0/s1.
What are the key properties of tert-butyl (14S)-14-amino-2-[(4-hydroxyphenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate?
tert-butyl (14S)-14-amino-2-[(4-hydroxyphenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 0.65, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (14S)-14-amino-2-[(4-hydroxyphenyl)methyl]-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxylate is sourced from PubChem (CID 177396254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).