tetrasodium;[2-[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-13-[[(2R,5S)-5-[[(2R)-4-[2-(3-chlorophenyl)-4-pyridinyl]-4-oxo-2-[2-(sulfonatomethylamino)ethyl]butanoyl]amino]-6-hydroxy-2-[(methanidylamino)methyl]-4-oxohexanoyl]amino]-2-[2-(ethylamino)ethyl]-8-[(1R)-1-hydroxyethyl]-16-[2-(methanidylamino)ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-5-yl]ethylamino]methanesulfonate;bis(sulfur trioxide)

C66H95ClN14Na4O25S4 — CID 157346921

IUPACtetrasodium;[2-[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-13-[[(2R,5S)-5-[[(2R)-4-[2-(3-chlorophenyl)-4-pyridinyl]-4-oxo-2-[2-(sulfonatomethylamino)ethyl]butanoyl]amino]-6-hydroxy-2-[(methanidylamino)methyl]-4-oxohexanoyl]amino]-2-[2-(ethylamino)ethyl]-8-[(1R)-1-hydroxyethyl]-16-[2-(methanidylamino)ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-5-yl]ethylamino]methanesulfonate;bis(sulfur trioxide)
SMILESO=S(=O)=O.O=S(=O)=O.[CH2-]NCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CN[CH2-])CC(=O)[C@H](CO)NC(=O)[C@H](CCNCS(=O)(=O)[O-])CC(=O)c2ccnc(-c3cccc(Cl)c3)c2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H](CCNCC)NC(=O)[C@H](CC(C)C)CC(=O)[C@@H](Cc2ccccc2)NC1=O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C66H97ClN14O19S2.4Na.2O3S/c1-7-70-24-19-49-62(90)78-50(20-25-72-38-102(98,99)100)65(93)81-58(40(4)83)66(94)74-27-21-51(63(91)77-48(18-22-68-5)64(92)79-53(29-41-12-9-8-10-13-41)56(85)33-45(28-39(2)3)60(88)75-49)76-61(89)46(35-69-6)34-57(86)54(36-82)80-59(87)44(16-23-71-37-101(95,96)97)32-55(84)43-17-26-73-52(31-43)42-14-11-15-47(67)30-42;;;;;2*1-4(2)3/h8-15,17,26,30-31,39-40,44-46,48-51,53-54,58,68-72,82-83H,5-7,16,18-25,27-29,32-38H2,1-4H3,(H,74,94)(H,75,88)(H,76,89)(H,77,91)(H,78,90)(H,79,92)(H,80,87)(H,81,93)(H,95,96,97)(H,98,99,100);;;;;;/q-2;4*+1;;/p-2/t40-,44-,45-,46-,48+,49+,50+,51+,53-,54+,58+;;;;;;/m1....../s1
InChIKeyIHRGDZNDXWQTNX-USXCIOFISA-L
MW1740.24 g/mol
LogP-16.56
Rot. Bonds36

About tetrasodium;[2-[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-13-[[(2R,5S)-5-[[(2R)-4-[2-(3-chlorophenyl)-4-pyridinyl]-4-oxo-2-[2-(sulfonatomethylamino)ethyl]butanoyl]amino]-6-hydroxy-2-[(methanidylamino)methyl]-4-oxohexanoyl]amino]-2-[2-(ethylamino)ethyl]-8-[(1R)-1-hydroxyethyl]-16-[2-(methanidylamino)ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-5-yl]ethylamino]methanesulfonate;bis(sulfur trioxide)

tetrasodium;[2-[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-13-[[(2R,5S)-5-[[(2R)-4-[2-(3-chlorophenyl)-4-pyridinyl]-4-oxo-2-[2-(sulfonatomethylamino)ethyl]butanoyl]amino]-6-hydroxy-2-[(methanidylamino)methyl]-4-oxohexanoyl]amino]-2-[2-(ethylamino)ethyl]-8-[(1R)-1-hydroxyethyl]-16-[2-(methanidylamino)ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-5-yl]ethylamino]methanesulfonate;bis(sulfur trioxide) (PubChem CID 157346921) has the molecular formula C66H95ClN14Na4O25S4 and a molecular weight of 1740.24 g/mol. Its IUPAC name is tetrasodium;[2-[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-13-[[(2R,5S)-5-[[(2R)-4-[2-(3-chlorophenyl)-4-pyridinyl]-4-oxo-2-[2-(sulfonatomethylamino)ethyl]butanoyl]amino]-6-hydroxy-2-[(methanidylamino)methyl]-4-oxohexanoyl]amino]-2-[2-(ethylamino)ethyl]-8-[(1R)-1-hydroxyethyl]-16-[2-(methanidylamino)ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-5-yl]ethylamino]methanesulfonate;bis(sulfur trioxide).

Molecular Properties

Compound Nametetrasodium;[2-[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-13-[[(2R,5S)-5-[[(2R)-4-[2-(3-chlorophenyl)-4-pyridinyl]-4-oxo-2-[2-(sulfonatomethylamino)ethyl]butanoyl]amino]-6-hydroxy-2-[(methanidylamino)methyl]-4-oxohexanoyl]amino]-2-[2-(ethylamino)ethyl]-8-[(1R)-1-hydroxyethyl]-16-[2-(methanidylamino)ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-5-yl]ethylamino]methanesulfonate;bis(sulfur trioxide)
PubChem CID157346921
Molecular FormulaC66H95ClN14Na4O25S4
Molecular Weight1740.24 g/mol
Exact Mass1738.48
IUPAC Nametetrasodium;[2-[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-13-[[(2R,5S)-5-[[(2R)-4-[2-(3-chlorophenyl)-4-pyridinyl]-4-oxo-2-[2-(sulfonatomethylamino)ethyl]butanoyl]amino]-6-hydroxy-2-[(methanidylamino)methyl]-4-oxohexanoyl]amino]-2-[2-(ethylamino)ethyl]-8-[(1R)-1-hydroxyethyl]-16-[2-(methanidylamino)ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-5-yl]ethylamino]methanesulfonate;bis(sulfur trioxide)
SMILESO=S(=O)=O.O=S(=O)=O.[CH2-]NCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CN[CH2-])CC(=O)[C@H](CO)NC(=O)[C@H](CCNCS(=O)(=O)[O-])CC(=O)c2ccnc(-c3cccc(Cl)c3)c2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H](CCNCC)NC(=O)[C@H](CC(C)C)CC(=O)[C@@H](Cc2ccccc2)NC1=O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C66H97ClN14O19S2.4Na.2O3S/c1-7-70-24-19-49-62(90)78-50(20-25-72-38-102(98,99)100)65(93)81-58(40(4)83)66(94)74-27-21-51(63(91)77-48(18-22-68-5)64(92)79-53(29-41-12-9-8-10-13-41)56(85)33-45(28-39(2)3)60(88)75-49)76-61(89)46(35-69-6)34-57(86)54(36-82)80-59(87)44(16-23-71-37-101(95,96)97)32-55(84)43-17-26-73-52(31-43)42-14-11-15-47(67)30-42;;;;;2*1-4(2)3/h8-15,17,26,30-31,39-40,44-46,48-51,53-54,58,68-72,82-83H,5-7,16,18-25,27-29,32-38H2,1-4H3,(H,74,94)(H,75,88)(H,76,89)(H,77,91)(H,78,90)(H,79,92)(H,80,87)(H,81,93)(H,95,96,97)(H,98,99,100);;;;;;/q-2;4*+1;;/p-2/t40-,44-,45-,46-,48+,49+,50+,51+,53-,54+,58+;;;;;;/m1....../s1
InChIKeyIHRGDZNDXWQTNX-USXCIOFISA-L
XLogP-16.56
TPSA614.33 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds36
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001740.24
LogP ≤ 5-16.56
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tetrasodium;[2-[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-13-[[(2R,5S)-5-[[(2R)-4-[2-(3-chlorophenyl)-4-pyridinyl]-4-oxo-2-[2-(sulfonatomethylamino)ethyl]butanoyl]amino]-6-hydroxy-2-[(methanidylamino)methyl]-4-oxohexanoyl]amino]-2-[2-(ethylamino)ethyl]-8-[(1R)-1-hydroxyethyl]-16-[2-(methanidylamino)ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-5-yl]ethylamino]methanesulfonate;bis(sulfur trioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;[2-[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-13-[[(2R,5S)-5-[[(2R)-4-[2-(3-chlorophenyl)-4-pyridinyl]-4-oxo-2-[2-(sulfonatomethylamino)ethyl]butanoyl]amino]-6-hydroxy-2-[(methanidylamino)methyl]-4-oxohexanoyl]amino]-2-[2-(ethylamino)ethyl]-8-[(1R)-1-hydroxyethyl]-16-[2-(methanidylamino)ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-5-yl]ethylamino]methanesulfonate;bis(sulfur trioxide)?
The IUPAC name of tetrasodium;[2-[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-13-[[(2R,5S)-5-[[(2R)-4-[2-(3-chlorophenyl)-4-pyridinyl]-4-oxo-2-[2-(sulfonatomethylamino)ethyl]butanoyl]amino]-6-hydroxy-2-[(methanidylamino)methyl]-4-oxohexanoyl]amino]-2-[2-(ethylamino)ethyl]-8-[(1R)-1-hydroxyethyl]-16-[2-(methanidylamino)ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-5-yl]ethylamino]methanesulfonate;bis(sulfur trioxide) (CID 157346921) is tetrasodium;[2-[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-13-[[(2R,5S)-5-[[(2R)-4-[2-(3-chlorophenyl)-4-pyridinyl]-4-oxo-2-[2-(sulfonatomethylamino)ethyl]butanoyl]amino]-6-hydroxy-2-[(methanidylamino)methyl]-4-oxohexanoyl]amino]-2-[2-(ethylamino)ethyl]-8-[(1R)-1-hydroxyethyl]-16-[2-(methanidylamino)ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-5-yl]ethylamino]methanesulfonate;bis(sulfur trioxide).
What is the SMILES notation for tetrasodium;[2-[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-13-[[(2R,5S)-5-[[(2R)-4-[2-(3-chlorophenyl)-4-pyridinyl]-4-oxo-2-[2-(sulfonatomethylamino)ethyl]butanoyl]amino]-6-hydroxy-2-[(methanidylamino)methyl]-4-oxohexanoyl]amino]-2-[2-(ethylamino)ethyl]-8-[(1R)-1-hydroxyethyl]-16-[2-(methanidylamino)ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-5-yl]ethylamino]methanesulfonate;bis(sulfur trioxide)?
The canonical SMILES for tetrasodium;[2-[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-13-[[(2R,5S)-5-[[(2R)-4-[2-(3-chlorophenyl)-4-pyridinyl]-4-oxo-2-[2-(sulfonatomethylamino)ethyl]butanoyl]amino]-6-hydroxy-2-[(methanidylamino)methyl]-4-oxohexanoyl]amino]-2-[2-(ethylamino)ethyl]-8-[(1R)-1-hydroxyethyl]-16-[2-(methanidylamino)ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-5-yl]ethylamino]methanesulfonate;bis(sulfur trioxide) is O=S(=O)=O.O=S(=O)=O.[CH2-]NCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](CN[CH2-])CC(=O)[C@H](CO)NC(=O)[C@H](CCNCS(=O)(=O)[O-])CC(=O)c2ccnc(-c3cccc(Cl)c3)c2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H](CCNCC)NC(=O)[C@H](CC(C)C)CC(=O)[C@@H](Cc2ccccc2)NC1=O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[2-[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-13-[[(2R,5S)-5-[[(2R)-4-[2-(3-chlorophenyl)-4-pyridinyl]-4-oxo-2-[2-(sulfonatomethylamino)ethyl]butanoyl]amino]-6-hydroxy-2-[(methanidylamino)methyl]-4-oxohexanoyl]amino]-2-[2-(ethylamino)ethyl]-8-[(1R)-1-hydroxyethyl]-16-[2-(methanidylamino)ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-5-yl]ethylamino]methanesulfonate;bis(sulfur trioxide)?
The InChIKey is IHRGDZNDXWQTNX-USXCIOFISA-L. The full InChI is InChI=1S/C66H97ClN14O19S2.4Na.2O3S/c1-7-70-24-19-49-62(90)78-50(20-25-72-38-102(98,99)100)65(93)81-58(40(4)83)66(94)74-27-21-51(63(91)77-48(18-22-68-5)64(92)79-53(29-41-12-9-8-10-13-41)56(85)33-45(28-39(2)3)60(88)75-49)76-61(89)46(35-69-6)34-57(86)54(36-82)80-59(87)44(16-23-71-37-101(95,96)97)32-55(84)43-17-26-73-52(31-43)42-14-11-15-47(67)30-42;;;;;2*1-4(2)3/h8-15,17,26,30-31,39-40,44-46,48-51,53-54,58,68-72,82-83H,5-7,16,18-25,27-29,32-38H2,1-4H3,(H,74,94)(H,75,88)(H,76,89)(H,77,91)(H,78,90)(H,79,92)(H,80,87)(H,81,93)(H,95,96,97)(H,98,99,100);;;;;;/q-2;4*+1;;/p-2/t40-,44-,45-,46-,48+,49+,50+,51+,53-,54+,58+;;;;;;/m1....../s1.
What are the key properties of tetrasodium;[2-[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-13-[[(2R,5S)-5-[[(2R)-4-[2-(3-chlorophenyl)-4-pyridinyl]-4-oxo-2-[2-(sulfonatomethylamino)ethyl]butanoyl]amino]-6-hydroxy-2-[(methanidylamino)methyl]-4-oxohexanoyl]amino]-2-[2-(ethylamino)ethyl]-8-[(1R)-1-hydroxyethyl]-16-[2-(methanidylamino)ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-5-yl]ethylamino]methanesulfonate;bis(sulfur trioxide)?
tetrasodium;[2-[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-13-[[(2R,5S)-5-[[(2R)-4-[2-(3-chlorophenyl)-4-pyridinyl]-4-oxo-2-[2-(sulfonatomethylamino)ethyl]butanoyl]amino]-6-hydroxy-2-[(methanidylamino)methyl]-4-oxohexanoyl]amino]-2-[2-(ethylamino)ethyl]-8-[(1R)-1-hydroxyethyl]-16-[2-(methanidylamino)ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-5-yl]ethylamino]methanesulfonate;bis(sulfur trioxide) has a molecular weight of 1740.24 g/mol, XLogP of -16.56, 36 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[2-[(2S,5S,8S,13S,16S,19R,22R)-19-benzyl-13-[[(2R,5S)-5-[[(2R)-4-[2-(3-chlorophenyl)-4-pyridinyl]-4-oxo-2-[2-(sulfonatomethylamino)ethyl]butanoyl]amino]-6-hydroxy-2-[(methanidylamino)methyl]-4-oxohexanoyl]amino]-2-[2-(ethylamino)ethyl]-8-[(1R)-1-hydroxyethyl]-16-[2-(methanidylamino)ethyl]-22-(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-5-yl]ethylamino]methanesulfonate;bis(sulfur trioxide) is sourced from PubChem (CID 157346921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).