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

C49H79N11O19 — CID 10260672

IUPAC2-[(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
SMILESCCCCCCCCCCCC1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H](C(O)C(=O)O)C(=O)O1
InChIInChI=1S/C49H79N11O19/c1-2-3-4-5-6-7-8-9-10-14-26-23-33(64)58-20-12-16-30(58)40(68)54-28(24-61)44(72)59-21-13-17-31(59)41(69)53-27(15-11-19-52-49(50)51)39(67)56-34(37(65)46(74)75)42(70)55-29(25-62)45(73)60-22-18-32(63)36(60)43(71)57-35(48(78)79-26)38(66)47(76)77/h26-32,34-38,61-63,65-66H,2-25H2,1H3,(H,53,69)(H,54,68)(H,55,70)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,50,51,52)/t26?,27-,28-,29-,30-,31-,32-,34-,35-,36-,37?,38?/m0/s1
InChIKeyWSCOCOSDPASNLN-SKEZOHBFSA-N
MW1126.23 g/mol
LogP-5.48
Rot. Bonds20

About 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

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 (PubChem CID 10260672) has the molecular formula C49H79N11O19 and a molecular weight of 1126.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID10260672
Molecular FormulaC49H79N11O19
Molecular Weight1126.23 g/mol
Exact Mass1125.56
IUPAC Name2-[(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
SMILESCCCCCCCCCCCC1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H](C(O)C(=O)O)C(=O)O1
InChIInChI=1S/C49H79N11O19/c1-2-3-4-5-6-7-8-9-10-14-26-23-33(64)58-20-12-16-30(58)40(68)54-28(24-61)44(72)59-21-13-17-31(59)41(69)53-27(15-11-19-52-49(50)51)39(67)56-34(37(65)46(74)75)42(70)55-29(25-62)45(73)60-22-18-32(63)36(60)43(71)57-35(48(78)79-26)38(66)47(76)77/h26-32,34-38,61-63,65-66H,2-25H2,1H3,(H,53,69)(H,54,68)(H,55,70)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,50,51,52)/t26?,27-,28-,29-,30-,31-,32-,34-,35-,36-,37?,38?/m0/s1
InChIKeyWSCOCOSDPASNLN-SKEZOHBFSA-N
XLogP-5.48
TPSA472.88 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.23
LogP ≤ 5-5.48
H-Bond Donors ≤ 514
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-[(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 with MolForge

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Related Compounds

(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-[(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
(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
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
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-[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
(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-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid
CID 73108426
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,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,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine
CID 162658783

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCC1CC(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H](C(O)C(=O)O)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is WSCOCOSDPASNLN-SKEZOHBFSA-N. The full InChI is InChI=1S/C49H79N11O19/c1-2-3-4-5-6-7-8-9-10-14-26-23-33(64)58-20-12-16-30(58)40(68)54-28(24-61)44(72)59-21-13-17-31(59)41(69)53-27(15-11-19-52-49(50)51)39(67)56-34(37(65)46(74)75)42(70)55-29(25-62)45(73)60-22-18-32(63)36(60)43(71)57-35(48(78)79-26)38(66)47(76)77/h26-32,34-38,61-63,65-66H,2-25H2,1H3,(H,53,69)(H,54,68)(H,55,70)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,50,51,52)/t26?,27-,28-,29-,30-,31-,32-,34-,35-,36-,37?,38?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1126.23 g/mol, XLogP of -5.48, 20 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10260672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).