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

C31H43N11O13 — CID 102453945

IUPAC2-[(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
SMILESC[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C31H43N11O13/c1-13-26(50)39-16(6-14-2-4-15(44)5-3-14)29(53)40-17(7-21(32)45)27(51)36-11-25(49)38-19(9-23(34)47)30(54)42-20(12-43)31(55)41-18(8-22(33)46)28(52)35-10-24(48)37-13/h2-5,13,16-20,43-44H,6-12H2,1H3,(H2,32,45)(H2,33,46)(H2,34,47)(H,35,52)(H,36,51)(H,37,48)(H,38,49)(H,39,50)(H,40,53)(H,41,55)(H,42,54)/t13-,16-,17-,18-,19-,20-/m0/s1
InChIKeyXVCGIMWKEWBXNW-VWTPSIDOSA-N
MW777.75 g/mol
LogP-8.27
Rot. Bonds9

About 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

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 (PubChem CID 102453945) has the molecular formula C31H43N11O13 and a molecular weight of 777.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID102453945
Molecular FormulaC31H43N11O13
Molecular Weight777.75 g/mol
Exact Mass777.30
IUPAC Name2-[(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
SMILESC[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C31H43N11O13/c1-13-26(50)39-16(6-14-2-4-15(44)5-3-14)29(53)40-17(7-21(32)45)27(51)36-11-25(49)38-19(9-23(34)47)30(54)42-20(12-43)31(55)41-18(8-22(33)46)28(52)35-10-24(48)37-13/h2-5,13,16-20,43-44H,6-12H2,1H3,(H2,32,45)(H2,33,46)(H2,34,47)(H,35,52)(H,36,51)(H,37,48)(H,38,49)(H,39,50)(H,40,53)(H,41,55)(H,42,54)/t13-,16-,17-,18-,19-,20-/m0/s1
InChIKeyXVCGIMWKEWBXNW-VWTPSIDOSA-N
XLogP-8.27
TPSA402.53 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.75
LogP ≤ 5-8.27
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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
2-[(2S,5S,11S,14S,17S,20S,23S,26S)-17-(2-amino-2-oxoethyl)-23-benzyl-20-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-26-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetic acid
CID 102159748
(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
(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853681
2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine
CID 102412277
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
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
(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
CID 177381679
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-[(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
CID 11250382
3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-yl]propanoic acid
CID 100984951

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of 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?
The InChIKey is XVCGIMWKEWBXNW-VWTPSIDOSA-N. The full InChI is InChI=1S/C31H43N11O13/c1-13-26(50)39-16(6-14-2-4-15(44)5-3-14)29(53)40-17(7-21(32)45)27(51)36-11-25(49)38-19(9-23(34)47)30(54)42-20(12-43)31(55)41-18(8-22(33)46)28(52)35-10-24(48)37-13/h2-5,13,16-20,43-44H,6-12H2,1H3,(H2,32,45)(H2,33,46)(H2,34,47)(H,35,52)(H,36,51)(H,37,48)(H,38,49)(H,39,50)(H,40,53)(H,41,55)(H,42,54)/t13-,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 777.75 g/mol, XLogP of -8.27, 9 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102453945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).