22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,33,36,38,48-hexahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,43,45-pentaoxo-7,13-dioxa-21,24,27,42,44-pentazaoctacyclo[26.15.2.23,6.214,17.18,12.010,25.029,34.035,40]pentaconta-3,5,8(48),9,11,14,16,29(34),30,32,35(40),36,38,46,49-pentadecaene-41-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: 22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,33,36,38,48-hexahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,43,45-pentaoxo-7,13-dioxa-21,24,27,42,44-pentazaoctacyclo[26.15.2.23,6.214,17.18,12.010,25.029,34.035,40]pentaconta-3,5,8(48),9,11,14,16,29(34),30,32,35(40),36,38,46,49-pentadecaene-41-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,33,36,38,48-hexahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,43,45-pentaoxo-7,13-dioxa-21,24,27,42,44-pentazaoctacyclo[26.15.2.23,6.214,17.18,12.010,25.029,34.035,40]pentaconta-3,5,8(48),9,11,14,16,29(34),30,32,35(40),36,38,46,49-pentadecaene-41-carboxylic acid

22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,33,36,38,48-hexahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,43,45-pentaoxo-7,13-dioxa-21,24,27,42,44-pentazaoctacyclo[26.15.2.23,6.214,17.18,12.010,25.029,34.035,40]pentaconta-3,5,8(48),9,11,14,16,29(34),30,32,35(40),36,38,46,49-pentadecaene-41-carboxylic acid (PubChem CID 10011500) has the molecular formula C53H52Cl2N8O17 and a molecular weight of 1143.94 g/mol. Its IUPAC name is 22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,33,36,38,48-hexahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,43,45-pentaoxo-7,13-dioxa-21,24,27,42,44-pentazaoctacyclo[26.15.2.23,6.214,17.18,12.010,25.029,34.035,40]pentaconta-3,5,8(48),9,11,14,16,29(34),30,32,35(40),36,38,46,49-pentadecaene-41-carboxylic acid.

Molecular Properties

Compound Name	22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,33,36,38,48-hexahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,43,45-pentaoxo-7,13-dioxa-21,24,27,42,44-pentazaoctacyclo[26.15.2.23,6.214,17.18,12.010,25.029,34.035,40]pentaconta-3,5,8(48),9,11,14,16,29(34),30,32,35(40),36,38,46,49-pentadecaene-41-carboxylic acid
PubChem CID	10011500
Molecular Formula	C53H52Cl2N8O17
Molecular Weight	1143.94 g/mol
Exact Mass	1142.28
IUPAC Name	22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,33,36,38,48-hexahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,43,45-pentaoxo-7,13-dioxa-21,24,27,42,44-pentazaoctacyclo[26.15.2.23,6.214,17.18,12.010,25.029,34.035,40]pentaconta-3,5,8(48),9,11,14,16,29(34),30,32,35(40),36,38,46,49-pentadecaene-41-carboxylic acid
SMILES	CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4c(O)cccc43)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O
InChI	InChI=1S/C53H52Cl2N8O17/c1-19(2)11-28(57-3)47(71)62-42-44(68)20-7-9-32(26(54)12-20)79-34-14-22-15-35(46(34)70)80-33-10-8-21(13-27(33)55)45(69)43-52(76)61-41(53(77)78)25-16-23(64)17-31(66)38(25)37-24(5-4-6-30(37)65)40(50(74)63-43)60-49(73)39(22)59-48(72)29(18-36(56)67)58-51(42)75/h4-10,12-17,19,28-29,39-45,57,64-66,68-70H,11,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,73)(H,61,76)(H,62,71)(H,63,74)(H,77,78)
InChIKey	FJFNPIIKVGVESI-UHFFFAOYSA-N
XLogP	2.40
TPSA	406.86 Å²
H-Bond Donors	15
H-Bond Acceptors	17
Rotatable Bonds	8
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.94
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Analyze 22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,33,36,38,48-hexahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,43,45-pentaoxo-7,13-dioxa-21,24,27,42,44-pentazaoctacyclo[26.15.2.23,6.214,17.18,12.010,25.029,34.035,40]pentaconta-3,5,8(48),9,11,14,16,29(34),30,32,35(40),36,38,46,49-pentadecaene-41-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,33,36,38,48-hexahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,43,45-pentaoxo-7,13-dioxa-21,24,27,42,44-pentazaoctacyclo[26.15.2.23,6.214,17.18,12.010,25.029,34.035,40]pentaconta-3,5,8(48),9,11,14,16,29(34),30,32,35(40),36,38,46,49-pentadecaene-41-carboxylic acid?

The IUPAC name of 22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,33,36,38,48-hexahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,43,45-pentaoxo-7,13-dioxa-21,24,27,42,44-pentazaoctacyclo[26.15.2.23,6.214,17.18,12.010,25.029,34.035,40]pentaconta-3,5,8(48),9,11,14,16,29(34),30,32,35(40),36,38,46,49-pentadecaene-41-carboxylic acid (CID 10011500) is 22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,33,36,38,48-hexahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,43,45-pentaoxo-7,13-dioxa-21,24,27,42,44-pentazaoctacyclo[26.15.2.23,6.214,17.18,12.010,25.029,34.035,40]pentaconta-3,5,8(48),9,11,14,16,29(34),30,32,35(40),36,38,46,49-pentadecaene-41-carboxylic acid.

What is the SMILES notation for 22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,33,36,38,48-hexahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,43,45-pentaoxo-7,13-dioxa-21,24,27,42,44-pentazaoctacyclo[26.15.2.23,6.214,17.18,12.010,25.029,34.035,40]pentaconta-3,5,8(48),9,11,14,16,29(34),30,32,35(40),36,38,46,49-pentadecaene-41-carboxylic acid?

The canonical SMILES for 22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,33,36,38,48-hexahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,43,45-pentaoxo-7,13-dioxa-21,24,27,42,44-pentazaoctacyclo[26.15.2.23,6.214,17.18,12.010,25.029,34.035,40]pentaconta-3,5,8(48),9,11,14,16,29(34),30,32,35(40),36,38,46,49-pentadecaene-41-carboxylic acid is CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4c(O)cccc43)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)C1O.

What is the InChIKey of 22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,33,36,38,48-hexahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,43,45-pentaoxo-7,13-dioxa-21,24,27,42,44-pentazaoctacyclo[26.15.2.23,6.214,17.18,12.010,25.029,34.035,40]pentaconta-3,5,8(48),9,11,14,16,29(34),30,32,35(40),36,38,46,49-pentadecaene-41-carboxylic acid?

The InChIKey is FJFNPIIKVGVESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52Cl2N8O17/c1-19(2)11-28(57-3)47(71)62-42-44(68)20-7-9-32(26(54)12-20)79-34-14-22-15-35(46(34)70)80-33-10-8-21(13-27(33)55)45(69)43-52(76)61-41(53(77)78)25-16-23(64)17-31(66)38(25)37-24(5-4-6-30(37)65)40(50(74)63-43)60-49(73)39(22)59-48(72)29(18-36(56)67)58-51(42)75/h4-10,12-17,19,28-29,39-45,57,64-66,68-70H,11,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,73)(H,61,76)(H,62,71)(H,63,74)(H,77,78).

What are the key properties of 22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,33,36,38,48-hexahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,43,45-pentaoxo-7,13-dioxa-21,24,27,42,44-pentazaoctacyclo[26.15.2.23,6.214,17.18,12.010,25.029,34.035,40]pentaconta-3,5,8(48),9,11,14,16,29(34),30,32,35(40),36,38,46,49-pentadecaene-41-carboxylic acid?

Where does this data come from?

All data for 22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,33,36,38,48-hexahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,43,45-pentaoxo-7,13-dioxa-21,24,27,42,44-pentazaoctacyclo[26.15.2.23,6.214,17.18,12.010,25.029,34.035,40]pentaconta-3,5,8(48),9,11,14,16,29(34),30,32,35(40),36,38,46,49-pentadecaene-41-carboxylic acid is sourced from PubChem (CID 10011500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).