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

C32H45N11O14 — CID 71714250

IUPAC2-[(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
SMILESNC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C32H45N11O14/c33-22(47)8-17-27(52)36-6-5-25(50)39-20(12-44)31(56)40-16(7-14-1-3-15(46)4-2-14)29(54)41-18(9-23(34)48)28(53)37-11-26(51)38-19(10-24(35)49)30(55)43-21(13-45)32(57)42-17/h1-4,16-21,44-46H,5-13H2,(H2,33,47)(H2,34,48)(H2,35,49)(H,36,52)(H,37,53)(H,38,51)(H,39,50)(H,40,56)(H,41,54)(H,42,57)(H,43,55)/t16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyKGKPLPURVZACOG-PXQJOHHUSA-N
MW807.77 g/mol
LogP-8.91
Rot. Bonds10

About 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

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 (PubChem CID 71714250) has the molecular formula C32H45N11O14 and a molecular weight of 807.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID71714250
Molecular FormulaC32H45N11O14
Molecular Weight807.77 g/mol
Exact Mass807.31
IUPAC Name2-[(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
SMILESNC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C32H45N11O14/c33-22(47)8-17-27(52)36-6-5-25(50)39-20(12-44)31(56)40-16(7-14-1-3-15(46)4-2-14)29(54)41-18(9-23(34)48)28(53)37-11-26(51)38-19(10-24(35)49)30(55)43-21(13-45)32(57)42-17/h1-4,16-21,44-46H,5-13H2,(H2,33,47)(H2,34,48)(H2,35,49)(H,36,52)(H,37,53)(H,38,51)(H,39,50)(H,40,56)(H,41,54)(H,42,57)(H,43,55)/t16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyKGKPLPURVZACOG-PXQJOHHUSA-N
XLogP-8.91
TPSA422.76 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.77
LogP ≤ 5-8.91
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

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
(2R,8R,17S)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide
CID 177432897
(2S,5S,8R,14S,17S,20S,23R)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide
CID 71712469
2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 162649332
3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide
CID 10874810
2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid
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CID 102159748
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S)-33-benzyl-21-[(2S)-butan-2-yl]-12,27-bis[(1R)-1-hydroxyethyl]-3,6,9,18,30-pentakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
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[4-[[(2S,5S,8S)-8-(2-amino-2-oxoethyl)-3,6,9,12,20-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacycloicos-2-yl]methyl]phenyl] dihydrogen phosphate
CID 53319794
(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853681
2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O.
What is the InChIKey of 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?
The InChIKey is KGKPLPURVZACOG-PXQJOHHUSA-N. The full InChI is InChI=1S/C32H45N11O14/c33-22(47)8-17-27(52)36-6-5-25(50)39-20(12-44)31(56)40-16(7-14-1-3-15(46)4-2-14)29(54)41-18(9-23(34)48)28(53)37-11-26(51)38-19(10-24(35)49)30(55)43-21(13-45)32(57)42-17/h1-4,16-21,44-46H,5-13H2,(H2,33,47)(H2,34,48)(H2,35,49)(H,36,52)(H,37,53)(H,38,51)(H,39,50)(H,40,56)(H,41,54)(H,42,57)(H,43,55)/t16-,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 807.77 g/mol, XLogP of -8.91, 10 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71714250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).