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

C57H63BrK2N4O15S2 — CID 167559094

IUPACdipotassium;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
SMILESC#CCN(c1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(C)cc2)c2ccccc12)[C@@H](C)CC(=O)OC.C#CCN(c1ccc(NS(=O)(=O)c2ccc(C)cc2)c2ccccc12)[C@@H](C)CC(=O)OC.COC(=O)CBr.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C28H30N2O6S.C25H26N2O4S.C3H5BrO2.CH2O3.2K.H/c1-6-17-29(21(3)18-27(31)35-4)25-15-16-26(24-10-8-7-9-23(24)25)30(19-28(32)36-5)37(33,34)22-13-11-20(2)12-14-22;1-5-16-27(19(3)17-25(28)31-4)24-15-14-23(21-8-6-7-9-22(21)24)26-32(29,30)20-12-10-18(2)11-13-20;1-6-3(5)2-4;2-1-4-3;;;/h1,7-16,21H,17-19H2,2-5H3;1,6-15,19,26H,16-17H2,2-4H3;2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t21-;19-;;;;;/m00...../s1
InChIKeyBALTYRXLEULAAS-ZISPJXPZSA-M
MW1266.38 g/mol
LogP1.36
Rot. Bonds20

About 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

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 (PubChem CID 167559094) has the molecular formula C57H63BrK2N4O15S2 and a molecular weight of 1266.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedipotassium;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
PubChem CID167559094
Molecular FormulaC57H63BrK2N4O15S2
Molecular Weight1266.38 g/mol
Exact Mass1264.22
IUPAC Namedipotassium;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
SMILESC#CCN(c1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(C)cc2)c2ccccc12)[C@@H](C)CC(=O)OC.C#CCN(c1ccc(NS(=O)(=O)c2ccc(C)cc2)c2ccccc12)[C@@H](C)CC(=O)OC.COC(=O)CBr.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C28H30N2O6S.C25H26N2O4S.C3H5BrO2.CH2O3.2K.H/c1-6-17-29(21(3)18-27(31)35-4)25-15-16-26(24-10-8-7-9-23(24)25)30(19-28(32)36-5)37(33,34)22-13-11-20(2)12-14-22;1-5-16-27(19(3)17-25(28)31-4)24-15-14-23(21-8-6-7-9-22(21)24)26-32(29,30)20-12-10-18(2)11-13-20;1-6-3(5)2-4;2-1-4-3;;;/h1,7-16,21H,17-19H2,2-5H3;1,6-15,19,26H,16-17H2,2-4H3;2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t21-;19-;;;;;/m00...../s1
InChIKeyBALTYRXLEULAAS-ZISPJXPZSA-M
XLogP1.36
TPSA244.59 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001266.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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-[(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 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-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
methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 170241949
(3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid
CID 150238640
lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide
CID 167637845
methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 166999075
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 77461035
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]acetamide
CID 177380626
methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 166999243
methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate
CID 50893640
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCN(c1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(C)cc2)c2ccccc12)[C@@H](C)CC(=O)OC.C#CCN(c1ccc(NS(=O)(=O)c2ccc(C)cc2)c2ccccc12)[C@@H](C)CC(=O)OC.COC(=O)CBr.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of 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?
The InChIKey is BALTYRXLEULAAS-ZISPJXPZSA-M. The full InChI is InChI=1S/C28H30N2O6S.C25H26N2O4S.C3H5BrO2.CH2O3.2K.H/c1-6-17-29(21(3)18-27(31)35-4)25-15-16-26(24-10-8-7-9-23(24)25)30(19-28(32)36-5)37(33,34)22-13-11-20(2)12-14-22;1-5-16-27(19(3)17-25(28)31-4)24-15-14-23(21-8-6-7-9-22(21)24)26-32(29,30)20-12-10-18(2)11-13-20;1-6-3(5)2-4;2-1-4-3;;;/h1,7-16,21H,17-19H2,2-5H3;1,6-15,19,26H,16-17H2,2-4H3;2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t21-;19-;;;;;/m00...../s1.
What are the key properties of 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?
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 has a molecular weight of 1266.38 g/mol, XLogP of 1.36, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167559094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).