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

C57H71BrIK2N4NaO11 — CID 167540500

IUPACdipotassium;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
SMILESCOC(=O)C[C@H](C)N(Cc1cccc(C)c1)c1ccc(NC(=O)OC(C)(C)C)c2ccccc12.COC(=O)C[C@H](C)Nc1ccc(NC(=O)OC(C)(C)C)c2ccccc12.Cc1cccc(CBr)c1.O=CO[O-].[H-].[I-].[K+].[K+].[Na+]
InChIInChI=1S/C28H34N2O4.C20H26N2O4.C8H9Br.CH2O3.HI.2K.Na.H/c1-19-10-9-11-21(16-19)18-30(20(2)17-26(31)33-6)25-15-14-24(22-12-7-8-13-23(22)25)29-27(32)34-28(3,4)5;1-13(12-18(23)25-5)21-16-10-11-17(15-9-7-6-8-14(15)16)22-19(24)26-20(2,3)4;1-7-3-2-4-8(5-7)6-9;2-1-4-3;;;;;/h7-16,20H,17-18H2,1-6H3,(H,29,32);6-11,13,21H,12H2,1-5H3,(H,22,24);2-5H,6H2,1H3;1,3H;1H;;;;/q;;;;;3*+1;-1/p-2/t20-;13-;;;;;;;/m00......./s1
InChIKeyRUECEYYDIHEESP-USTBRJSISA-L
MW1296.21 g/mol
LogP0.46
Rot. Bonds14

About 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

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 (PubChem CID 167540500) has the molecular formula C57H71BrIK2N4NaO11 and a molecular weight of 1296.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedipotassium;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
PubChem CID167540500
Molecular FormulaC57H71BrIK2N4NaO11
Molecular Weight1296.21 g/mol
Exact Mass1294.25
IUPAC Namedipotassium;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
SMILESCOC(=O)C[C@H](C)N(Cc1cccc(C)c1)c1ccc(NC(=O)OC(C)(C)C)c2ccccc12.COC(=O)C[C@H](C)Nc1ccc(NC(=O)OC(C)(C)C)c2ccccc12.Cc1cccc(CBr)c1.O=CO[O-].[H-].[I-].[K+].[K+].[Na+]
InChIInChI=1S/C28H34N2O4.C20H26N2O4.C8H9Br.CH2O3.HI.2K.Na.H/c1-19-10-9-11-21(16-19)18-30(20(2)17-26(31)33-6)25-15-14-24(22-12-7-8-13-23(22)25)29-27(32)34-28(3,4)5;1-13(12-18(23)25-5)21-16-10-11-17(15-9-7-6-8-14(15)16)22-19(24)26-20(2,3)4;1-7-3-2-4-8(5-7)6-9;2-1-4-3;;;;;/h7-16,20H,17-18H2,1-6H3,(H,29,32);6-11,13,21H,12H2,1-5H3,(H,22,24);2-5H,6H2,1H3;1,3H;1H;;;;/q;;;;;3*+1;-1/p-2/t20-;13-;;;;;;;/m00......./s1
InChIKeyRUECEYYDIHEESP-USTBRJSISA-L
XLogP0.46
TPSA193.89 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001296.21
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

methyl (3S)-3-[[7-[[(3S)-3-[[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 170241884
methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 131722439
methyl 3-(2-methoxy-5-methylanilino)butanoate
CID 43536710
methyl 3-(2-chloro-4-methylanilino)butanoate
CID 43536831
tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate
CID 84730313
tert-butyl N-[3-(bromomethyl)naphthalen-2-yl]carbamate
CID 122220716
methyl 2-[benzyl-[(9-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methyl]amino]acetate
CID 142841781
N,N-diethylethanamine;5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-sulfonic acid
CID 11441667
ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate
CID 156725209
ethyl 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]oxyethoxy]acetate
CID 169273604
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate
CID 59553417

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@H](C)N(Cc1cccc(C)c1)c1ccc(NC(=O)OC(C)(C)C)c2ccccc12.COC(=O)C[C@H](C)Nc1ccc(NC(=O)OC(C)(C)C)c2ccccc12.Cc1cccc(CBr)c1.O=CO[O-].[H-].[I-].[K+].[K+].[Na+].
What is the InChIKey of 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?
The InChIKey is RUECEYYDIHEESP-USTBRJSISA-L. The full InChI is InChI=1S/C28H34N2O4.C20H26N2O4.C8H9Br.CH2O3.HI.2K.Na.H/c1-19-10-9-11-21(16-19)18-30(20(2)17-26(31)33-6)25-15-14-24(22-12-7-8-13-23(22)25)29-27(32)34-28(3,4)5;1-13(12-18(23)25-5)21-16-10-11-17(15-9-7-6-8-14(15)16)22-19(24)26-20(2,3)4;1-7-3-2-4-8(5-7)6-9;2-1-4-3;;;;;/h7-16,20H,17-18H2,1-6H3,(H,29,32);6-11,13,21H,12H2,1-5H3,(H,22,24);2-5H,6H2,1H3;1,3H;1H;;;;/q;;;;;3*+1;-1/p-2/t20-;13-;;;;;;;/m00......./s1.
What are the key properties of 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?
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 has a molecular weight of 1296.21 g/mol, XLogP of 0.46, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167540500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).