dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate

C65H69BrCl2K2N4O17S2 — CID 167691589

IUPACdipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate
SMILESCOC(=O)CBr.COC(=O)C[C@H](C)N(Cc1ccc(Cl)cc1)c1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12.COC(=O)C[C@H](C)N(Cc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C32H33ClN2O7S.C29H29ClN2O5S.C3H5BrO2.CH2O3.2K.H/c1-22(19-31(36)41-3)34(20-23-9-11-24(33)12-10-23)29-17-18-30(28-8-6-5-7-27(28)29)35(21-32(37)42-4)43(38,39)26-15-13-25(40-2)14-16-26;1-20(18-29(33)37-3)32(19-21-8-10-22(30)11-9-21)28-17-16-27(25-6-4-5-7-26(25)28)31-38(34,35)24-14-12-23(36-2)13-15-24;1-6-3(5)2-4;2-1-4-3;;;/h5-18,22H,19-21H2,1-4H3;4-17,20,31H,18-19H2,1-3H3;2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t22-;20-;;;;;/m00...../s1
InChIKeyWUBFVSHPHWQHPZ-SRZVLJCQSA-M
MW1471.42 g/mol
LogP5.20
Rot. Bonds24

About dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate

dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate (PubChem CID 167691589) has the molecular formula C65H69BrCl2K2N4O17S2 and a molecular weight of 1471.42 g/mol. Its IUPAC name is dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate.

Molecular Properties

Compound Namedipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate
PubChem CID167691589
Molecular FormulaC65H69BrCl2K2N4O17S2
Molecular Weight1471.42 g/mol
Exact Mass1468.19
IUPAC Namedipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate
SMILESCOC(=O)CBr.COC(=O)C[C@H](C)N(Cc1ccc(Cl)cc1)c1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12.COC(=O)C[C@H](C)N(Cc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C32H33ClN2O7S.C29H29ClN2O5S.C3H5BrO2.CH2O3.2K.H/c1-22(19-31(36)41-3)34(20-23-9-11-24(33)12-10-23)29-17-18-30(28-8-6-5-7-27(28)29)35(21-32(37)42-4)43(38,39)26-15-13-25(40-2)14-16-26;1-20(18-29(33)37-3)32(19-21-8-10-22(30)11-9-21)28-17-16-27(25-6-4-5-7-26(25)28)31-38(34,35)24-14-12-23(36-2)13-15-24;1-6-3(5)2-4;2-1-4-3;;;/h5-18,22H,19-21H2,1-4H3;4-17,20,31H,18-19H2,1-3H3;2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t22-;20-;;;;;/m00...../s1
InChIKeyWUBFVSHPHWQHPZ-SRZVLJCQSA-M
XLogP5.20
TPSA263.05 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.42
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate with MolForge

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Related Compounds

dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(2-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(2-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate
CID 167611625
dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;methyl (3S)-3-[[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;oxido formate
CID 167559094
(3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid
CID 151455442
methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate
CID 164842852
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 77461035
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetamide
CID 177380626
methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate
CID 164842876
methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate
CID 171060780
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132693887
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132753088
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132747268
dipotassium;sodium;1-(bromomethyl)-3-methylbenzene;hydride;methyl (3S)-3-[(3-methylphenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]amino]butanoate;oxido formate;iodide
CID 167540500

Frequently Asked Questions

What is the IUPAC name of dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate?
The IUPAC name of dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate (CID 167691589) is dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate.
What is the SMILES notation for dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate?
The canonical SMILES for dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate is COC(=O)CBr.COC(=O)C[C@H](C)N(Cc1ccc(Cl)cc1)c1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12.COC(=O)C[C@H](C)N(Cc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate?
The InChIKey is WUBFVSHPHWQHPZ-SRZVLJCQSA-M. The full InChI is InChI=1S/C32H33ClN2O7S.C29H29ClN2O5S.C3H5BrO2.CH2O3.2K.H/c1-22(19-31(36)41-3)34(20-23-9-11-24(33)12-10-23)29-17-18-30(28-8-6-5-7-27(28)29)35(21-32(37)42-4)43(38,39)26-15-13-25(40-2)14-16-26;1-20(18-29(33)37-3)32(19-21-8-10-22(30)11-9-21)28-17-16-27(25-6-4-5-7-26(25)28)31-38(34,35)24-14-12-23(36-2)13-15-24;1-6-3(5)2-4;2-1-4-3;;;/h5-18,22H,19-21H2,1-4H3;4-17,20,31H,18-19H2,1-3H3;2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t22-;20-;;;;;/m00...../s1.
What are the key properties of dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate?
dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate has a molecular weight of 1471.42 g/mol, XLogP of 5.20, 24 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate is sourced from PubChem (CID 167691589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).