sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide

C52H52N8NaO12S6- — CID 157214138

IUPACsodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide
SMILESCOC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1.COC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(N[S-](=O)=O)cc1)c1csc(-c2cccs2)n1.[Na+].[OH-]
InChIInChI=1S/C26H26N4O6S3.C26H25N4O5S3.Na.H2O/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35;1-35-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(14-18-9-11-19(12-10-18)30-38(33)34)22-16-37-25(28-22)23-8-5-13-36-23;;/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35);2-13,16,20-21H,14-15H2,1H3,(H,27,31)(H,29,32)(H,30,33,34);;1H2/q;-1;+1;/p-1
InChIKeyRMWKKWDZNCPDED-UHFFFAOYSA-M
MW1196.42 g/mol
LogP6.16
Rot. Bonds22

About sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide

sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide (PubChem CID 157214138) has the molecular formula C52H52N8NaO12S6- and a molecular weight of 1196.42 g/mol. Its IUPAC name is sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide.

Molecular Properties

Compound Namesodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide
PubChem CID157214138
Molecular FormulaC52H52N8NaO12S6-
Molecular Weight1196.42 g/mol
Exact Mass1195.19
IUPAC Namesodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide
SMILESCOC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1.COC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(N[S-](=O)=O)cc1)c1csc(-c2cccs2)n1.[Na+].[OH-]
InChIInChI=1S/C26H26N4O6S3.C26H25N4O5S3.Na.H2O/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35;1-35-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(14-18-9-11-19(12-10-18)30-38(33)34)22-16-37-25(28-22)23-8-5-13-36-23;;/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35);2-13,16,20-21H,14-15H2,1H3,(H,27,31)(H,29,32)(H,30,33,34);;1H2/q;-1;+1;/p-1
InChIKeyRMWKKWDZNCPDED-UHFFFAOYSA-M
XLogP6.16
TPSA303.21 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001196.42
LogP ≤ 56.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide?
The IUPAC name of sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide (CID 157214138) is sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide.
What is the SMILES notation for sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide?
The canonical SMILES for sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide is COC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1.COC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(N[S-](=O)=O)cc1)c1csc(-c2cccs2)n1.[Na+].[OH-].
What is the InChIKey of sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide?
The InChIKey is RMWKKWDZNCPDED-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26N4O6S3.C26H25N4O5S3.Na.H2O/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35;1-35-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(14-18-9-11-19(12-10-18)30-38(33)34)22-16-37-25(28-22)23-8-5-13-36-23;;/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35);2-13,16,20-21H,14-15H2,1H3,(H,27,31)(H,29,32)(H,30,33,34);;1H2/q;-1;+1;/p-1.
What are the key properties of sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide?
sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide has a molecular weight of 1196.42 g/mol, XLogP of 6.16, 22 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide is sourced from PubChem (CID 157214138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).