2-[carboxymethyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis[[bis(carboxymethyl)amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]amino]acetic acid

C84H133N7O56 — CID 46198250

IUPAC2-[carboxymethyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis[[bis(carboxymethyl)amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]amino]acetic acid
SMILESCO[C@@H]1[C@@H](OC)[C@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]1[C@@H](CN(CC(=O)O)CC(=O)O)O2)O[C@@H]8CN(CC(=O)O)CC(=O)O)O[C@@H]7CN(CC(=O)O)CC(=O)O)O[C@@H]6CN(CC(=O)O)CC(=O)O)O[C@@H]5CN(CC(=O)O)CC(=O)O)O[C@@H]4CN(CC(=O)O)CC(=O)O)O[C@@H]3CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C84H133N7O56/c1-120-64-57-36(15-85(22-43(92)93)23-44(94)95)134-78(71(64)127-8)142-58-37(16-86(24-45(96)97)25-46(98)99)136-80(73(129-10)65(58)121-2)144-60-39(18-88(28-49(104)105)29-50(106)107)138-82(75(131-12)67(60)123-4)146-62-41(20-90(32-53(112)113)33-54(114)115)140-84(77(133-14)69(62)125-6)147-63-42(21-91(34-55(116)117)35-56(118)119)139-83(76(132-13)70(63)126-7)145-61-40(19-89(30-51(108)109)31-52(110)111)137-81(74(130-11)68(61)124-5)143-59-38(17-87(26-47(100)101)27-48(102)103)135-79(141-57)72(128-9)66(59)122-3/h36-42,57-84H,15-35H2,1-14H3,(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/t36-,37-,38-,39-,40-,41-,42-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1
InChIKeyKNQIWHXKSRCAAA-XFUHALSKSA-N
MW2136.98 g/mol
LogP-9.72
Rot. Bonds56

About 2-[carboxymethyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis[[bis(carboxymethyl)amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]amino]acetic acid

2-[carboxymethyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis[[bis(carboxymethyl)amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]amino]acetic acid (PubChem CID 46198250) has the molecular formula C84H133N7O56 and a molecular weight of 2136.98 g/mol. Its IUPAC name is 2-[carboxymethyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis[[bis(carboxymethyl)amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis[[bis(carboxymethyl)amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]amino]acetic acid
PubChem CID46198250
Molecular FormulaC84H133N7O56
Molecular Weight2136.98 g/mol
Exact Mass2135.78
IUPAC Name2-[carboxymethyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis[[bis(carboxymethyl)amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]amino]acetic acid
SMILESCO[C@@H]1[C@@H](OC)[C@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]1[C@@H](CN(CC(=O)O)CC(=O)O)O2)O[C@@H]8CN(CC(=O)O)CC(=O)O)O[C@@H]7CN(CC(=O)O)CC(=O)O)O[C@@H]6CN(CC(=O)O)CC(=O)O)O[C@@H]5CN(CC(=O)O)CC(=O)O)O[C@@H]4CN(CC(=O)O)CC(=O)O)O[C@@H]3CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C84H133N7O56/c1-120-64-57-36(15-85(22-43(92)93)23-44(94)95)134-78(71(64)127-8)142-58-37(16-86(24-45(96)97)25-46(98)99)136-80(73(129-10)65(58)121-2)144-60-39(18-88(28-49(104)105)29-50(106)107)138-82(75(131-12)67(60)123-4)146-62-41(20-90(32-53(112)113)33-54(114)115)140-84(77(133-14)69(62)125-6)147-63-42(21-91(34-55(116)117)35-56(118)119)139-83(76(132-13)70(63)126-7)145-61-40(19-89(30-51(108)109)31-52(110)111)137-81(74(130-11)68(61)124-5)143-59-38(17-87(26-47(100)101)27-48(102)103)135-79(141-57)72(128-9)66(59)122-3/h36-42,57-84H,15-35H2,1-14H3,(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/t36-,37-,38-,39-,40-,41-,42-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1
InChIKeyKNQIWHXKSRCAAA-XFUHALSKSA-N
XLogP-9.72
TPSA803.32 Ų
H-Bond Donors14
H-Bond Acceptors49
Rotatable Bonds56
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002136.98
LogP ≤ 5-9.72
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1049

Analyze 2-[carboxymethyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis[[bis(carboxymethyl)amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis[[bis(carboxymethyl)amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis[[bis(carboxymethyl)amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]amino]acetic acid (CID 46198250) is 2-[carboxymethyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis[[bis(carboxymethyl)amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis[[bis(carboxymethyl)amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis[[bis(carboxymethyl)amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]amino]acetic acid is CO[C@@H]1[C@@H](OC)[C@H]2O[C@H]3[C@H](OC)[C@@H](OC)[C@@H](O[C@H]4[C@H](OC)[C@@H](OC)[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@@H](O[C@H]6[C@H](OC)[C@@H](OC)[C@@H](O[C@H]7[C@H](OC)[C@@H](OC)[C@@H](O[C@H]8[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]1[C@@H](CN(CC(=O)O)CC(=O)O)O2)O[C@@H]8CN(CC(=O)O)CC(=O)O)O[C@@H]7CN(CC(=O)O)CC(=O)O)O[C@@H]6CN(CC(=O)O)CC(=O)O)O[C@@H]5CN(CC(=O)O)CC(=O)O)O[C@@H]4CN(CC(=O)O)CC(=O)O)O[C@@H]3CN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis[[bis(carboxymethyl)amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]amino]acetic acid?
The InChIKey is KNQIWHXKSRCAAA-XFUHALSKSA-N. The full InChI is InChI=1S/C84H133N7O56/c1-120-64-57-36(15-85(22-43(92)93)23-44(94)95)134-78(71(64)127-8)142-58-37(16-86(24-45(96)97)25-46(98)99)136-80(73(129-10)65(58)121-2)144-60-39(18-88(28-49(104)105)29-50(106)107)138-82(75(131-12)67(60)123-4)146-62-41(20-90(32-53(112)113)33-54(114)115)140-84(77(133-14)69(62)125-6)147-63-42(21-91(34-55(116)117)35-56(118)119)139-83(76(132-13)70(63)126-7)145-61-40(19-89(30-51(108)109)31-52(110)111)137-81(74(130-11)68(61)124-5)143-59-38(17-87(26-47(100)101)27-48(102)103)135-79(141-57)72(128-9)66(59)122-3/h36-42,57-84H,15-35H2,1-14H3,(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/t36-,37-,38-,39-,40-,41-,42-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1.
What are the key properties of 2-[carboxymethyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis[[bis(carboxymethyl)amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]amino]acetic acid?
2-[carboxymethyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis[[bis(carboxymethyl)amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]amino]acetic acid has a molecular weight of 2136.98 g/mol, XLogP of -9.72, 56 rotatable bonds, 14 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-10,15,20,25,30,35-hexakis[[bis(carboxymethyl)amino]methyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]amino]acetic acid is sourced from PubChem (CID 46198250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).