2-[13-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21,26-dihydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-methyl-2,8,11,14,17,23,30,33-octaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-25-yl]-2-hydroxyacetic acid

C40H63N11O19 — CID 163502157

IUPAC2-[13-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21,26-dihydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-methyl-2,8,11,14,17,23,30,33-octaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-25-yl]-2-hydroxyacetic acid
SMILESCC1CC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(C(O)C(=O)O)C(=O)NC(CO)C(=O)N2CCC(O)C2C(=O)NC(C(O)C(=O)O)C(O)O1
InChIInChI=1S/C40H63N11O19/c1-16-14-23(55)46-24(17(2)53)36(64)50-12-5-8-21(50)35(63)49-11-4-7-20(49)31(59)44-18(6-3-10-43-40(41)42)30(58)47-25(28(56)37(65)66)32(60)45-19(15-52)34(62)51-13-9-22(54)27(51)33(61)48-26(39(69)70-16)29(57)38(67)68/h16-22,24-29,39,52-54,56-57,69H,3-15H2,1-2H3,(H,44,59)(H,45,60)(H,46,55)(H,47,58)(H,48,61)(H,65,66)(H,67,68)(H4,41,42,43)
InChIKeyCVRKKCFVPYOJPG-UHFFFAOYSA-N
MW1002.00 g/mol
LogP-9.20
Rot. Bonds10

About 2-[13-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21,26-dihydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-methyl-2,8,11,14,17,23,30,33-octaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-25-yl]-2-hydroxyacetic acid

2-[13-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21,26-dihydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-methyl-2,8,11,14,17,23,30,33-octaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-25-yl]-2-hydroxyacetic acid (PubChem CID 163502157) has the molecular formula C40H63N11O19 and a molecular weight of 1002.00 g/mol. Its IUPAC name is 2-[13-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21,26-dihydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-methyl-2,8,11,14,17,23,30,33-octaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-25-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[13-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21,26-dihydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-methyl-2,8,11,14,17,23,30,33-octaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-25-yl]-2-hydroxyacetic acid
PubChem CID163502157
Molecular FormulaC40H63N11O19
Molecular Weight1002.00 g/mol
Exact Mass1001.43
IUPAC Name2-[13-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21,26-dihydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-methyl-2,8,11,14,17,23,30,33-octaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-25-yl]-2-hydroxyacetic acid
SMILESCC1CC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(C(O)C(=O)O)C(=O)NC(CO)C(=O)N2CCC(O)C2C(=O)NC(C(O)C(=O)O)C(O)O1
InChIInChI=1S/C40H63N11O19/c1-16-14-23(55)46-24(17(2)53)36(64)50-12-5-8-21(50)35(63)49-11-4-7-20(49)31(59)44-18(6-3-10-43-40(41)42)30(58)47-25(28(56)37(65)66)32(60)45-19(15-52)34(62)51-13-9-22(54)27(51)33(61)48-26(39(69)70-16)29(57)38(67)68/h16-22,24-29,39,52-54,56-57,69H,3-15H2,1-2H3,(H,44,59)(H,45,60)(H,46,55)(H,47,58)(H,48,61)(H,65,66)(H,67,68)(H4,41,42,43)
InChIKeyCVRKKCFVPYOJPG-UHFFFAOYSA-N
XLogP-9.20
TPSA476.04 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.00
LogP ≤ 5-9.20
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[13-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21,26-dihydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-methyl-2,8,11,14,17,23,30,33-octaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-25-yl]-2-hydroxyacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(1S,7S,10S,16S,22S,25S,32S)-25-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(7-methyloctyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid
CID 177404322
(2R)-2-[(3S,6R,9S,12R,18R,21R,25R,28S,31R,32S)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid
CID 163054798
2-[(3S,6S,16S,19S,20S,25S,28S,31S,34S)-16-[carboxy(hydroxy)methyl]-31-[3-(diaminomethylideneamino)propyl]-20-hydroxy-3,25-bis(hydroxymethyl)-2,5,11,15,18,24,27,30,33-nonaoxo-13-undecyl-14-oxa-1,4,10,17,23,26,29,32-octazatetracyclo[32.3.0.06,10.019,23]heptatriacontan-28-yl]-2-hydroxyacetic acid
CID 10260672
(2S)-2-[(3R,6R,9S,12R,13S,18R,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid
CID 154497245
(2R)-2-[(1R,7S,10S,13R,16R,21S,22S,25S,28R,32R)-10-[3-[[amino-[(E)-[methyl(prop-2-enyl)amino]methylideneamino]methylidene]amino]propyl]-25-[(S)-carboxy(hydroxy)methyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(10-methylundecyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid
CID 71475672
(3S,9S,12S,20R,23S,26S)-15-amino-9-(4-aminobutyl)-23-[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-2,8,11,14,22,25-hexaoxo-17,18-dithia-1,7,10,13,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-20-carboxylic acid
CID 173467158
2-[3-[(3R,9S,12R,15S,18R,19S)-15-[(2S)-butan-2-yl]-19-hydroxy-9-(naphthalen-2-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine
CID 53355385
2-[(1R,4S,7S,13S,19S,25S,28S,31S,34R,37S,43S,46S,52S)-52-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-28-[3-(diaminomethylideneamino)propyl]-31,37-bis[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-3,6,12,18,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-56,57-dithia-2,5,11,17,23,26,29,32,35,38,41,44,50,53-tetradecazahexacyclo[32.20.4.07,11.013,17.019,23.046,50]octapentacontan-43-yl]acetamide
CID 122192771
3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid
CID 131955140
2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-19,25-bis[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetamide
CID 122192773
3-[(3R,6R,9S,12S,15S,18R)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxycyclohexyl)methyl]-6-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanoic acid
CID 176729119
2-[3-[(3R,9S,12S,15R,18S,21S,22S)-18-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-22-hydroxy-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine
CID 53355721

Frequently Asked Questions

What is the IUPAC name of 2-[13-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21,26-dihydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-methyl-2,8,11,14,17,23,30,33-octaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-25-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[13-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21,26-dihydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-methyl-2,8,11,14,17,23,30,33-octaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-25-yl]-2-hydroxyacetic acid (CID 163502157) is 2-[13-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21,26-dihydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-methyl-2,8,11,14,17,23,30,33-octaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-25-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[13-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21,26-dihydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-methyl-2,8,11,14,17,23,30,33-octaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-25-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[13-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21,26-dihydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-methyl-2,8,11,14,17,23,30,33-octaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-25-yl]-2-hydroxyacetic acid is CC1CC(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NC(C(O)C(=O)O)C(=O)NC(CO)C(=O)N2CCC(O)C2C(=O)NC(C(O)C(=O)O)C(O)O1.
What is the InChIKey of 2-[13-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21,26-dihydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-methyl-2,8,11,14,17,23,30,33-octaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-25-yl]-2-hydroxyacetic acid?
The InChIKey is CVRKKCFVPYOJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H63N11O19/c1-16-14-23(55)46-24(17(2)53)36(64)50-12-5-8-21(50)35(63)49-11-4-7-20(49)31(59)44-18(6-3-10-43-40(41)42)30(58)47-25(28(56)37(65)66)32(60)45-19(15-52)34(62)51-13-9-22(54)27(51)33(61)48-26(39(69)70-16)29(57)38(67)68/h16-22,24-29,39,52-54,56-57,69H,3-15H2,1-2H3,(H,44,59)(H,45,60)(H,46,55)(H,47,58)(H,48,61)(H,65,66)(H,67,68)(H4,41,42,43).
What are the key properties of 2-[13-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21,26-dihydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-methyl-2,8,11,14,17,23,30,33-octaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-25-yl]-2-hydroxyacetic acid?
2-[13-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21,26-dihydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-methyl-2,8,11,14,17,23,30,33-octaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-25-yl]-2-hydroxyacetic acid has a molecular weight of 1002.00 g/mol, XLogP of -9.20, 10 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21,26-dihydroxy-32-(1-hydroxyethyl)-16-(hydroxymethyl)-28-methyl-2,8,11,14,17,23,30,33-octaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-25-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 163502157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).